REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l3r_1_E DATA FIRST_RESID 1 DATA SEQUENCE GNAAXXXXXX XXXSVKEFLA KAKEDFLKKW ETPSQNTAQL DQFDRIKTLG DATA SEQUENCE TGSFGRVMLV KHKESGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF DATA SEQUENCE PFLVKLEFSF KDNSNLYMVM EYVAGGEMFS HLRRIGRFXE PHARFYAAQI DATA SEQUENCE VLTFEYLHSL DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG DATA SEQUENCE TPEYLAPEII LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI DATA SEQUENCE VSGKVRFPSH FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DATA SEQUENCE DWIAIYQRKV EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFTEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.288 3.960 0.546 0.000 0.244 1 G C 0.000 174.826 174.900 -0.123 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 N N -0.485 118.133 118.700 -0.136 0.000 2.497 2 N HA 0.780 5.847 4.740 0.546 0.000 0.271 2 N C 0.795 176.144 175.510 -0.268 0.000 1.142 2 N CA 0.467 53.427 53.050 -0.150 0.000 0.965 2 N CB 1.306 39.736 38.487 -0.095 0.000 1.077 2 N HN 1.796 nan 8.380 nan 0.000 0.462 3 A N 1.129 123.785 122.820 -0.272 0.000 2.409 3 A HA 0.653 5.301 4.320 0.546 0.000 0.246 3 A C 1.455 178.823 177.584 -0.359 0.000 1.099 3 A CA 0.317 52.119 52.037 -0.390 0.000 0.789 3 A CB -0.589 18.232 19.000 -0.299 0.000 1.053 3 A HN 1.977 nan 8.150 nan 0.000 0.503 15 V N 1.737 121.679 119.914 0.046 0.000 2.237 15 V HA 0.149 4.597 4.120 0.546 0.000 0.245 15 V C 2.724 178.895 176.094 0.128 0.000 1.046 15 V CA 4.232 66.581 62.300 0.083 0.000 1.007 15 V CB -1.938 29.900 31.823 0.025 0.000 0.638 15 V HN 1.109 nan 8.190 nan 0.000 0.445 16 K N 0.079 120.519 120.400 0.067 0.000 2.103 16 K HA -0.114 4.533 4.320 0.546 0.000 0.207 16 K C 2.207 178.840 176.600 0.055 0.000 1.048 16 K CA 2.774 59.090 56.287 0.048 0.000 0.930 16 K CB -1.439 31.075 32.500 0.023 0.000 0.716 16 K HN 1.037 nan 8.250 nan 0.000 0.444 17 E N -0.126 120.118 120.200 0.073 0.000 2.072 17 E HA 0.020 4.697 4.350 0.546 0.000 0.190 17 E C 1.851 178.510 176.600 0.099 0.000 0.982 17 E CA 1.183 57.625 56.400 0.070 0.000 0.803 17 E CB -0.686 29.056 29.700 0.070 0.000 0.755 17 E HN 0.705 nan 8.360 nan 0.000 0.453 18 F N 1.131 121.083 119.950 0.004 0.000 2.102 18 F HA -0.038 4.811 4.527 0.537 0.000 0.298 18 F C 2.179 178.009 175.800 0.050 0.000 1.105 18 F CA 1.719 59.728 58.000 0.015 0.000 1.239 18 F CB -0.265 38.723 39.000 -0.021 0.000 0.991 18 F HN 0.134 nan 8.300 nan 0.000 0.474 19 L N -0.123 121.077 121.223 -0.038 0.000 2.265 19 L HA -0.149 4.518 4.340 0.546 0.000 0.215 19 L C 2.677 179.463 176.870 -0.140 0.000 1.117 19 L CA 0.818 55.579 54.840 -0.131 0.000 0.782 19 L CB -1.163 40.898 42.059 0.003 0.000 0.914 19 L HN 0.289 nan 8.230 nan 0.000 0.441 20 A N 0.740 123.511 122.820 -0.083 0.000 1.873 20 A HA -0.185 4.462 4.320 0.546 0.000 0.215 20 A C 2.680 180.222 177.584 -0.071 0.000 1.186 20 A CA 2.106 54.108 52.037 -0.058 0.000 0.616 20 A CB -0.579 18.408 19.000 -0.021 0.000 0.823 20 A HN 0.324 nan 8.150 nan 0.000 0.442 21 K N -0.484 119.858 120.400 -0.097 0.000 2.155 21 K HA 0.327 4.975 4.320 0.546 0.000 0.203 21 K C 2.305 178.842 176.600 -0.106 0.000 1.052 21 K CA 1.641 57.880 56.287 -0.080 0.000 0.948 21 K CB -1.245 31.218 32.500 -0.062 0.000 0.728 21 K HN 0.820 nan 8.250 nan 0.000 0.448 22 A N 1.175 123.858 122.820 -0.228 0.000 1.902 22 A HA -0.133 4.514 4.320 0.546 0.000 0.217 22 A C 2.312 179.886 177.584 -0.016 0.000 1.181 22 A CA 2.068 54.019 52.037 -0.143 0.000 0.623 22 A CB -0.338 18.519 19.000 -0.238 0.000 0.818 22 A HN 0.572 nan 8.150 nan 0.000 0.443 23 K N -0.525 119.834 120.400 -0.068 0.000 2.097 23 K HA -0.152 4.495 4.320 0.546 0.000 0.206 23 K C 2.228 178.876 176.600 0.080 0.000 1.049 23 K CA 1.665 57.946 56.287 -0.010 0.000 0.933 23 K CB -0.235 32.227 32.500 -0.063 0.000 0.717 23 K HN 0.516 nan 8.250 nan 0.000 0.442 24 E N 1.496 121.718 120.200 0.037 0.000 2.051 24 E HA -0.236 4.442 4.350 0.546 0.000 0.192 24 E C 1.646 178.288 176.600 0.070 0.000 0.991 24 E CA 1.875 58.302 56.400 0.045 0.000 0.799 24 E CB -0.813 28.900 29.700 0.021 0.000 0.748 24 E HN 0.414 nan 8.360 nan 0.000 0.449 25 D N -0.767 119.681 120.400 0.081 0.000 2.117 25 D HA -0.078 4.890 4.640 0.546 0.000 0.197 25 D C 1.739 178.124 176.300 0.142 0.000 0.987 25 D CA 1.282 55.341 54.000 0.099 0.000 0.829 25 D CB -0.563 40.302 40.800 0.107 0.000 0.961 25 D HN 0.471 nan 8.370 nan 0.000 0.460 26 F N 1.368 121.345 119.950 0.046 0.000 2.075 26 F HA -0.125 4.730 4.527 0.546 0.000 0.297 26 F C 2.102 177.968 175.800 0.109 0.000 1.113 26 F CA 1.190 59.231 58.000 0.068 0.000 1.218 26 F CB -0.406 38.591 39.000 -0.005 0.000 0.984 26 F HN -0.116 nan 8.300 nan 0.000 0.472 27 L N 0.562 121.805 121.223 0.033 0.000 2.127 27 L HA -0.258 4.409 4.340 0.546 0.000 0.211 27 L C 2.847 179.716 176.870 -0.002 0.000 1.089 27 L CA 1.771 56.601 54.840 -0.016 0.000 0.757 27 L CB -1.483 40.626 42.059 0.083 0.000 0.899 27 L HN 0.291 nan 8.230 nan 0.000 0.434 28 K N 0.942 121.340 120.400 -0.005 0.000 2.026 28 K HA -0.194 4.453 4.320 0.546 0.000 0.208 28 K C 2.062 178.636 176.600 -0.043 0.000 1.048 28 K CA 1.738 58.021 56.287 -0.007 0.000 0.929 28 K CB -0.641 31.862 32.500 0.006 0.000 0.713 28 K HN 0.386 nan 8.250 nan 0.000 0.439 29 K N -1.049 119.308 120.400 -0.071 0.000 2.103 29 K HA -0.076 4.572 4.320 0.546 0.000 0.204 29 K C 2.123 178.636 176.600 -0.145 0.000 1.052 29 K CA 1.055 57.286 56.287 -0.092 0.000 0.945 29 K CB -0.170 32.292 32.500 -0.063 0.000 0.722 29 K HN 0.685 nan 8.250 nan 0.000 0.443 30 W N 2.760 123.787 121.300 -0.455 0.000 2.363 30 W HA -0.188 4.798 4.660 0.543 0.000 0.296 30 W C 1.058 177.436 176.519 -0.235 0.000 1.212 30 W CA 1.411 58.474 57.345 -0.470 0.000 1.260 30 W CB 0.124 29.086 29.460 -0.829 0.000 1.131 30 W HN 0.051 nan 8.180 nan 0.000 0.530 31 E N -0.291 119.819 120.200 -0.151 0.000 2.158 31 E HA -0.041 4.637 4.350 0.546 0.000 0.191 31 E C 0.376 176.861 176.600 -0.191 0.000 0.982 31 E CA 1.069 57.366 56.400 -0.172 0.000 0.823 31 E CB -0.261 29.435 29.700 -0.006 0.000 0.766 31 E HN 0.043 nan 8.360 nan 0.000 0.468 32 T N 3.082 117.544 114.554 -0.154 0.000 3.317 32 T HA 0.307 4.985 4.350 0.546 0.000 0.361 32 T C -2.635 171.988 174.700 -0.129 0.000 1.499 32 T CA -1.301 60.724 62.100 -0.125 0.000 1.529 32 T CB 1.639 70.463 68.868 -0.073 0.000 0.997 32 T HN -0.126 nan 8.240 nan 0.000 0.624 33 P HA 0.191 nan 4.420 nan 0.000 0.269 33 P C 0.215 177.451 177.300 -0.107 0.000 1.209 33 P CA -0.277 62.731 63.100 -0.154 0.000 0.776 33 P CB 0.486 32.063 31.700 -0.205 0.000 0.876 34 S N 1.814 117.461 115.700 -0.089 0.000 2.603 34 S HA 0.355 5.153 4.470 0.546 0.000 0.268 34 S C -0.381 174.181 174.600 -0.064 0.000 1.317 34 S CA -0.437 57.730 58.200 -0.056 0.000 1.012 34 S CB 0.739 63.916 63.200 -0.039 0.000 0.926 34 S HN 0.615 nan 8.310 nan 0.000 0.539 35 Q N 0.659 120.447 119.800 -0.020 0.000 2.386 35 Q HA 0.313 4.980 4.340 0.546 0.000 0.274 35 Q C -1.210 174.831 176.000 0.068 0.000 1.011 35 Q CA -0.520 55.282 55.803 -0.002 0.000 0.867 35 Q CB 1.041 29.773 28.738 -0.010 0.000 1.409 35 Q HN 0.908 nan 8.270 nan 0.000 0.395 36 N N 1.356 120.136 118.700 0.134 0.000 2.642 36 N HA -0.178 4.890 4.740 0.546 0.000 0.269 36 N C -0.428 175.170 175.510 0.146 0.000 1.073 36 N CA 1.428 54.589 53.050 0.185 0.000 0.748 36 N CB -0.621 37.947 38.487 0.136 0.000 0.894 36 N HN 0.708 nan 8.380 nan 0.000 0.548 37 T N -1.595 113.082 114.554 0.205 0.000 3.186 37 T HA 0.697 5.374 4.350 0.546 0.000 0.257 37 T C 0.506 175.308 174.700 0.169 0.000 1.029 37 T CA 0.294 62.516 62.100 0.203 0.000 0.916 37 T CB 0.385 69.417 68.868 0.274 0.000 1.041 37 T HN 0.777 nan 8.240 nan 0.000 0.562 38 A N 1.088 123.927 122.820 0.031 0.000 2.483 38 A HA 0.690 5.337 4.320 0.546 0.000 0.294 38 A C -1.855 175.274 177.584 -0.758 0.000 1.077 38 A CA -1.232 50.639 52.037 -0.277 0.000 0.633 38 A CB 0.928 19.782 19.000 -0.243 0.000 1.318 38 A HN 0.528 nan 8.150 nan 0.000 0.455 39 Q N -0.571 118.653 119.800 -0.961 0.000 2.456 39 Q HA 0.632 5.300 4.340 0.546 0.000 0.284 39 Q C -0.216 175.249 176.000 -0.892 0.000 1.061 39 Q CA -0.899 54.188 55.803 -1.194 0.000 0.799 39 Q CB 1.350 29.779 28.738 -0.515 0.000 1.445 39 Q HN 0.901 nan 8.270 nan 0.000 0.411 40 L N 1.897 122.759 121.223 -0.602 0.000 2.013 40 L HA -0.222 4.446 4.340 0.546 0.000 0.212 40 L C 1.505 178.382 176.870 0.011 0.000 1.073 40 L CA 3.009 57.794 54.840 -0.092 0.000 0.753 40 L CB -0.659 41.356 42.059 -0.073 0.000 0.890 40 L HN 1.000 nan 8.230 nan 0.000 0.432 41 D N -1.959 118.387 120.400 -0.090 0.000 2.392 41 D HA -0.184 4.784 4.640 0.546 0.000 0.228 41 D C 1.524 177.732 176.300 -0.153 0.000 1.003 41 D CA 0.659 54.609 54.000 -0.082 0.000 0.917 41 D CB -0.482 40.264 40.800 -0.091 0.000 0.890 41 D HN 0.561 nan 8.370 nan 0.000 0.532 42 Q N -0.967 118.679 119.800 -0.257 0.000 2.360 42 Q HA 0.193 4.861 4.340 0.546 0.000 0.202 42 Q C -0.562 175.021 176.000 -0.696 0.000 0.915 42 Q CA 0.131 55.613 55.803 -0.536 0.000 0.943 42 Q CB 0.272 28.570 28.738 -0.732 0.000 1.064 42 Q HN 0.308 nan 8.270 nan 0.000 0.511 43 F N -0.027 119.887 119.950 -0.059 0.000 2.563 43 F HA 0.349 5.204 4.527 0.546 0.000 0.316 43 F C -0.179 175.622 175.800 0.001 0.000 1.076 43 F CA -1.324 56.687 58.000 0.019 0.000 0.921 43 F CB 1.591 40.643 39.000 0.086 0.000 1.209 43 F HN -0.234 nan 8.300 nan 0.000 0.462 44 D N 1.751 122.274 120.400 0.205 0.000 2.349 44 D HA 0.280 5.248 4.640 0.546 0.000 0.232 44 D C -0.361 176.019 176.300 0.133 0.000 1.071 44 D CA -0.530 53.540 54.000 0.116 0.000 0.832 44 D CB 1.526 42.362 40.800 0.060 0.000 1.086 44 D HN 0.310 nan 8.370 nan 0.000 0.504 45 R N 2.429 122.992 120.500 0.104 0.000 2.316 45 R HA 0.270 4.938 4.340 0.546 0.000 0.314 45 R C 1.105 177.440 176.300 0.058 0.000 1.069 45 R CA 0.113 56.261 56.100 0.079 0.000 0.959 45 R CB 1.001 31.341 30.300 0.068 0.000 0.987 45 R HN 0.469 nan 8.270 nan 0.000 0.446 46 I N 1.277 121.874 120.570 0.045 0.000 2.962 46 I HA 0.140 4.638 4.170 0.546 0.000 0.246 46 I C 0.482 176.605 176.117 0.010 0.000 1.091 46 I CA 0.275 61.594 61.300 0.031 0.000 1.469 46 I CB 0.252 38.271 38.000 0.032 0.000 1.324 46 I HN 0.366 nan 8.210 nan 0.000 0.461 47 K N -0.074 120.315 120.400 -0.018 0.000 2.587 47 K HA 0.280 4.927 4.320 0.546 0.000 0.276 47 K C -1.216 175.362 176.600 -0.036 0.000 0.956 47 K CA -0.501 55.780 56.287 -0.011 0.000 0.857 47 K CB 2.072 34.568 32.500 -0.006 0.000 1.431 47 K HN -0.180 nan 8.250 nan 0.000 0.420 48 T N 3.782 118.337 114.554 0.001 0.000 2.814 48 T HA 0.203 4.880 4.350 0.546 0.000 0.297 48 T C 1.208 175.884 174.700 -0.039 0.000 0.956 48 T CA -0.097 61.980 62.100 -0.039 0.000 1.123 48 T CB 0.370 69.231 68.868 -0.012 0.000 0.902 48 T HN 0.437 nan 8.240 nan 0.000 0.528 49 L N 2.463 123.589 121.223 -0.161 0.000 2.298 49 L HA 0.393 5.061 4.340 0.546 0.000 0.209 49 L C 1.374 178.186 176.870 -0.098 0.000 1.084 49 L CA 0.062 54.785 54.840 -0.196 0.000 0.816 49 L CB -0.002 41.789 42.059 -0.446 0.000 0.967 49 L HN 0.774 nan 8.230 nan 0.000 0.460 50 G N -0.857 107.698 108.800 -0.408 0.000 2.466 50 G HA2 0.462 4.750 3.960 0.546 0.000 0.291 50 G HA3 0.462 4.750 3.960 0.546 0.000 0.291 50 G C -1.340 173.222 174.900 -0.563 0.000 1.460 50 G CA 0.018 44.715 45.100 -0.671 0.000 0.791 50 G HN -0.095 nan 8.290 nan 0.000 0.505 51 T N -2.269 111.995 114.554 -0.484 0.000 2.883 51 T HA 0.897 5.574 4.350 0.546 0.000 0.301 51 T C 0.263 174.887 174.700 -0.127 0.000 1.158 51 T CA 0.151 62.104 62.100 -0.245 0.000 1.007 51 T CB 1.958 70.704 68.868 -0.203 0.000 1.186 51 T HN 1.877 nan 8.240 nan 0.000 0.499 52 G N -0.108 108.630 108.800 -0.103 0.000 3.222 52 G HA2 0.520 4.808 3.960 0.546 0.000 0.263 52 G HA3 0.520 4.808 3.960 0.546 0.000 0.263 52 G C 0.548 175.322 174.900 -0.209 0.000 1.312 52 G CA -0.445 44.584 45.100 -0.118 0.000 0.934 52 G HN 0.670 nan 8.290 nan 0.000 0.577 53 S N -0.712 114.737 115.700 -0.418 0.000 2.474 53 S HA 0.038 4.836 4.470 0.546 0.000 0.235 53 S C 1.420 175.568 174.600 -0.753 0.000 0.997 53 S CA 1.305 59.098 58.200 -0.680 0.000 0.949 53 S CB -0.259 62.305 63.200 -1.061 0.000 0.766 53 S HN 0.408 nan 8.310 nan 0.000 0.517 54 F N 0.272 120.216 119.950 -0.009 0.000 2.557 54 F HA 0.441 5.293 4.527 0.543 0.000 0.278 54 F C 1.393 177.160 175.800 -0.055 0.000 1.051 54 F CA -0.174 57.815 58.000 -0.018 0.000 1.357 54 F CB -0.540 38.456 39.000 -0.006 0.000 1.104 54 F HN 0.119 nan 8.300 nan 0.000 0.654 55 G N 0.009 108.863 108.800 0.089 0.000 2.714 55 G HA2 0.601 4.889 3.960 0.546 0.000 0.292 55 G HA3 0.601 4.889 3.960 0.546 0.000 0.292 55 G C -1.536 173.333 174.900 -0.052 0.000 1.308 55 G CA -0.891 44.209 45.100 0.000 0.000 0.964 55 G HN 0.006 nan 8.290 nan 0.000 0.484 56 R N 0.152 120.607 120.500 -0.075 0.000 2.393 56 R HA 0.571 5.238 4.340 0.546 0.000 0.315 56 R C -1.513 174.734 176.300 -0.089 0.000 0.952 56 R CA -0.426 55.614 56.100 -0.099 0.000 0.842 56 R CB 1.832 32.082 30.300 -0.083 0.000 1.163 56 R HN 0.280 nan 8.270 nan 0.000 0.450 57 V N 6.578 126.427 119.914 -0.107 0.000 2.370 57 V HA 0.411 4.859 4.120 0.546 0.000 0.283 57 V C 0.125 176.159 176.094 -0.100 0.000 1.023 57 V CA -0.447 61.807 62.300 -0.077 0.000 0.857 57 V CB 1.514 33.310 31.823 -0.045 0.000 0.985 57 V HN 0.794 nan 8.190 nan 0.000 0.443 58 M N 4.998 124.554 119.600 -0.073 0.000 2.528 58 M HA 0.523 5.330 4.480 0.546 0.000 0.321 58 M C -0.802 175.437 176.300 -0.101 0.000 1.153 58 M CA -0.928 54.323 55.300 -0.081 0.000 0.951 58 M CB 2.224 34.802 32.600 -0.035 0.000 1.705 58 M HN 0.488 nan 8.290 nan 0.000 0.451 59 L N 4.272 125.396 121.223 -0.165 0.000 2.360 59 L HA 0.537 5.205 4.340 0.546 0.000 0.276 59 L C -0.665 176.167 176.870 -0.063 0.000 1.121 59 L CA -0.114 54.577 54.840 -0.247 0.000 0.845 59 L CB 0.665 42.477 42.059 -0.412 0.000 1.143 59 L HN 0.565 nan 8.230 nan 0.000 0.452 60 V N 2.266 122.203 119.914 0.039 0.000 3.074 60 V HA 0.753 5.201 4.120 0.546 0.000 0.314 60 V C -0.822 175.426 176.094 0.256 0.000 1.117 60 V CA -1.068 61.326 62.300 0.156 0.000 1.014 60 V CB 1.847 33.758 31.823 0.147 0.000 1.057 60 V HN 0.824 nan 8.190 nan 0.000 0.438 61 K N 1.456 121.994 120.400 0.231 0.000 2.394 61 K HA 0.452 5.100 4.320 0.546 0.000 0.260 61 K C -0.816 175.914 176.600 0.216 0.000 0.967 61 K CA -0.365 55.959 56.287 0.061 0.000 0.855 61 K CB 0.633 33.087 32.500 -0.077 0.000 1.101 61 K HN 1.020 nan 8.250 nan 0.000 0.433 62 H N 3.807 122.971 119.070 0.156 0.000 3.017 62 H HA 0.138 5.023 4.556 0.548 0.000 0.276 62 H C 0.396 175.663 175.328 -0.102 0.000 1.062 62 H CA 0.671 56.751 56.048 0.053 0.000 1.486 62 H CB 0.714 30.656 29.762 0.300 0.000 1.507 62 H HN 0.681 nan 8.280 nan 0.000 0.508 63 K N 3.383 123.525 120.400 -0.429 0.000 2.001 63 K HA -0.264 4.384 4.320 0.546 0.000 0.214 63 K C 2.350 178.732 176.600 -0.363 0.000 1.050 63 K CA 2.028 58.107 56.287 -0.347 0.000 0.934 63 K CB -0.081 32.224 32.500 -0.324 0.000 0.718 63 K HN 0.787 nan 8.250 nan 0.000 0.443 64 E N 1.138 120.998 120.200 -0.567 0.000 2.058 64 E HA -0.206 4.472 4.350 0.546 0.000 0.194 64 E C 1.907 178.411 176.600 -0.160 0.000 0.997 64 E CA 2.080 58.271 56.400 -0.349 0.000 0.801 64 E CB -0.856 28.627 29.700 -0.362 0.000 0.746 64 E HN 0.517 nan 8.360 nan 0.000 0.450 65 S N -2.166 113.500 115.700 -0.057 0.000 2.501 65 S HA 0.382 5.180 4.470 0.546 0.000 0.220 65 S C 2.145 176.777 174.600 0.053 0.000 0.997 65 S CA 1.192 59.466 58.200 0.123 0.000 0.919 65 S CB 0.355 63.776 63.200 0.368 0.000 0.778 65 S HN 1.753 nan 8.310 nan 0.000 0.523 66 G N 1.564 110.358 108.800 -0.010 0.000 2.162 66 G HA2 -0.244 4.043 3.960 0.546 0.000 0.260 66 G HA3 -0.244 4.043 3.960 0.546 0.000 0.260 66 G C -0.100 174.732 174.900 -0.114 0.000 0.976 66 G CA 0.103 45.161 45.100 -0.069 0.000 0.655 66 G HN 0.540 nan 8.290 nan 0.000 0.533 67 N N 0.642 119.318 118.700 -0.041 0.000 2.525 67 N HA 0.312 5.380 4.740 0.546 0.000 0.271 67 N C -0.234 175.041 175.510 -0.391 0.000 1.194 67 N CA -0.018 52.908 53.050 -0.207 0.000 0.964 67 N CB 0.365 38.689 38.487 -0.271 0.000 1.126 67 N HN 0.279 nan 8.380 nan 0.000 0.452 68 H N 1.441 120.329 119.070 -0.305 0.000 2.473 68 H HA 0.330 5.213 4.556 0.545 0.000 0.327 68 H C -0.562 174.549 175.328 -0.361 0.000 1.105 68 H CA 0.193 56.120 56.048 -0.202 0.000 1.280 68 H CB 0.762 30.486 29.762 -0.063 0.000 1.450 68 H HN 0.470 nan 8.280 nan 0.000 0.492 69 Y N -0.543 119.906 120.300 0.249 0.000 2.669 69 Y HA 0.496 5.370 4.550 0.540 0.000 0.335 69 Y C -0.271 175.673 175.900 0.072 0.000 1.116 69 Y CA -1.156 57.068 58.100 0.207 0.000 1.081 69 Y CB 1.423 40.015 38.460 0.220 0.000 1.297 69 Y HN 0.643 nan 8.280 nan 0.000 0.484 70 A N 2.076 125.072 122.820 0.293 0.000 2.277 70 A HA 0.616 5.264 4.320 0.546 0.000 0.318 70 A C -0.920 176.712 177.584 0.081 0.000 1.339 70 A CA -0.592 51.524 52.037 0.132 0.000 0.875 70 A CB 0.177 19.301 19.000 0.207 0.000 1.158 70 A HN 0.761 nan 8.150 nan 0.000 0.514 71 M N 3.686 123.290 119.600 0.008 0.000 2.080 71 M HA 0.336 5.144 4.480 0.546 0.000 0.350 71 M C -0.236 176.052 176.300 -0.019 0.000 1.173 71 M CA -0.324 54.956 55.300 -0.034 0.000 1.052 71 M CB 0.514 33.055 32.600 -0.099 0.000 1.577 71 M HN 0.629 nan 8.290 nan 0.000 0.455 72 K N 6.244 126.635 120.400 -0.015 0.000 2.276 72 K HA 0.465 5.113 4.320 0.546 0.000 0.285 72 K C -1.440 175.107 176.600 -0.089 0.000 1.062 72 K CA -0.324 55.944 56.287 -0.031 0.000 0.918 72 K CB 0.630 33.129 32.500 -0.002 0.000 1.055 72 K HN 0.757 nan 8.250 nan 0.000 0.477 73 I N 6.126 126.622 120.570 -0.123 0.000 2.378 73 I HA 0.294 4.792 4.170 0.546 0.000 0.291 73 I C -0.672 175.285 176.117 -0.267 0.000 0.992 73 I CA -0.865 60.279 61.300 -0.261 0.000 1.154 73 I CB 1.314 39.215 38.000 -0.165 0.000 1.315 73 I HN 0.428 nan 8.210 nan 0.000 0.448 74 L N 5.318 126.300 121.223 -0.402 0.000 2.381 74 L HA 0.385 5.053 4.340 0.546 0.000 0.274 74 L C -0.463 176.176 176.870 -0.384 0.000 0.988 74 L CA -0.680 53.971 54.840 -0.315 0.000 0.824 74 L CB 1.902 43.780 42.059 -0.303 0.000 1.263 74 L HN 0.522 nan 8.230 nan 0.000 0.410 75 D N 3.314 123.566 120.400 -0.247 0.000 2.339 75 D HA 0.059 5.027 4.640 0.546 0.000 0.256 75 D C 0.862 177.020 176.300 -0.237 0.000 1.214 75 D CA 0.092 53.961 54.000 -0.219 0.000 0.877 75 D CB 1.292 42.022 40.800 -0.116 0.000 1.111 75 D HN 0.443 nan 8.370 nan 0.000 0.478 76 K N 2.491 122.692 120.400 -0.332 0.000 2.074 76 K HA -0.214 4.433 4.320 0.546 0.000 0.209 76 K C 1.869 178.426 176.600 -0.072 0.000 1.048 76 K CA 1.369 57.427 56.287 -0.380 0.000 0.926 76 K CB 0.159 32.399 32.500 -0.433 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.444 77 Q N 0.467 120.245 119.800 -0.037 0.000 2.124 77 Q HA -0.168 4.500 4.340 0.546 0.000 0.202 77 Q C 2.112 178.133 176.000 0.035 0.000 0.977 77 Q CA 1.311 57.129 55.803 0.024 0.000 0.850 77 Q CB -0.015 28.729 28.738 0.010 0.000 0.901 77 Q HN 0.224 nan 8.270 nan 0.000 0.429 78 K N 0.422 120.829 120.400 0.012 0.000 2.057 78 K HA -0.129 4.518 4.320 0.546 0.000 0.206 78 K C 1.959 178.611 176.600 0.088 0.000 1.050 78 K CA 0.998 57.311 56.287 0.043 0.000 0.935 78 K CB 0.070 32.586 32.500 0.028 0.000 0.715 78 K HN 0.009 nan 8.250 nan 0.000 0.439 79 V N 0.852 120.809 119.914 0.071 0.000 2.332 79 V HA -0.248 4.199 4.120 0.546 0.000 0.248 79 V C 2.318 178.503 176.094 0.151 0.000 1.055 79 V CA 1.624 63.994 62.300 0.118 0.000 1.038 79 V CB -0.194 31.686 31.823 0.094 0.000 0.651 79 V HN 0.178 nan 8.190 nan 0.000 0.450 80 V N -0.409 119.605 119.914 0.167 0.000 2.295 80 V HA -0.279 4.169 4.120 0.546 0.000 0.246 80 V C 2.416 178.554 176.094 0.073 0.000 1.049 80 V CA 2.083 64.453 62.300 0.117 0.000 1.024 80 V CB -0.706 31.185 31.823 0.114 0.000 0.648 80 V HN 0.524 nan 8.190 nan 0.000 0.447 81 K N -0.123 120.322 120.400 0.076 0.000 2.103 81 K HA -0.095 4.553 4.320 0.546 0.000 0.207 81 K C 1.737 178.385 176.600 0.081 0.000 1.048 81 K CA 1.299 57.625 56.287 0.065 0.000 0.930 81 K CB -0.243 32.294 32.500 0.061 0.000 0.716 81 K HN 0.380 nan 8.250 nan 0.000 0.444 82 L N 0.809 122.104 121.223 0.120 0.000 2.627 82 L HA 0.065 4.732 4.340 0.546 0.000 0.232 82 L C -0.179 176.767 176.870 0.125 0.000 1.150 82 L CA 0.107 55.051 54.840 0.173 0.000 0.917 82 L CB -0.256 41.997 42.059 0.324 0.000 1.104 82 L HN 0.147 nan 8.230 nan 0.000 0.445 83 K N 0.238 120.671 120.400 0.056 0.000 3.096 83 K HA -0.204 4.443 4.320 0.546 0.000 0.266 83 K C 0.211 176.759 176.600 -0.087 0.000 1.043 83 K CA 0.226 56.502 56.287 -0.018 0.000 0.758 83 K CB -1.022 31.460 32.500 -0.029 0.000 1.260 83 K HN 0.310 nan 8.250 nan 0.000 0.481 84 Q N -0.476 119.300 119.800 -0.040 0.000 2.175 84 Q HA 0.248 4.916 4.340 0.546 0.000 0.225 84 Q C 1.407 177.418 176.000 0.019 0.000 0.837 84 Q CA -0.011 55.745 55.803 -0.079 0.000 1.032 84 Q CB 0.307 28.953 28.738 -0.154 0.000 1.137 84 Q HN 0.484 nan 8.270 nan 0.000 0.483 85 I N 0.298 120.867 120.570 -0.001 0.000 2.113 85 I HA -0.295 4.203 4.170 0.546 0.000 0.238 85 I C 2.269 178.394 176.117 0.014 0.000 1.070 85 I CA 1.462 62.757 61.300 -0.008 0.000 1.332 85 I CB 0.002 37.868 38.000 -0.222 0.000 1.044 85 I HN 0.187 nan 8.210 nan 0.000 0.402 86 E N 0.502 120.682 120.200 -0.033 0.000 2.153 86 E HA -0.224 4.454 4.350 0.546 0.000 0.194 86 E C 2.066 178.780 176.600 0.189 0.000 0.988 86 E CA 1.533 57.960 56.400 0.045 0.000 0.811 86 E CB -0.183 29.527 29.700 0.017 0.000 0.746 86 E HN 0.526 nan 8.360 nan 0.000 0.466 87 H N -1.519 117.595 119.070 0.073 0.000 2.389 87 H HA -0.052 4.833 4.556 0.549 0.000 0.299 87 H C 1.705 177.102 175.328 0.115 0.000 1.081 87 H CA 1.328 57.436 56.048 0.099 0.000 1.345 87 H CB 0.261 30.075 29.762 0.087 0.000 1.393 87 H HN 0.169 nan 8.280 nan 0.000 0.520 88 T N 0.893 115.598 114.554 0.251 0.000 2.857 88 T HA -0.072 4.606 4.350 0.546 0.000 0.266 88 T C 2.151 177.045 174.700 0.325 0.000 1.048 88 T CA 0.641 62.888 62.100 0.245 0.000 1.139 88 T CB -0.089 68.924 68.868 0.243 0.000 0.874 88 T HN 0.211 nan 8.240 nan 0.000 0.455 89 L N 1.025 122.429 121.223 0.303 0.000 2.093 89 L HA -0.067 4.600 4.340 0.546 0.000 0.208 89 L C 2.568 179.555 176.870 0.194 0.000 1.085 89 L CA 0.822 55.820 54.840 0.263 0.000 0.755 89 L CB -0.607 41.557 42.059 0.174 0.000 0.904 89 L HN 0.181 nan 8.230 nan 0.000 0.435 90 N N 0.195 119.027 118.700 0.219 0.000 2.084 90 N HA -0.234 4.833 4.740 0.546 0.000 0.190 90 N C 1.733 177.402 175.510 0.266 0.000 1.030 90 N CA 1.368 54.570 53.050 0.252 0.000 0.849 90 N CB -0.233 38.408 38.487 0.255 0.000 1.012 90 N HN 0.386 nan 8.380 nan 0.000 0.423 91 E N 0.929 121.276 120.200 0.246 0.000 2.033 91 E HA -0.234 4.444 4.350 0.546 0.000 0.199 91 E C 1.875 178.601 176.600 0.211 0.000 1.011 91 E CA 1.306 57.860 56.400 0.256 0.000 0.815 91 E CB 0.068 29.891 29.700 0.206 0.000 0.755 91 E HN 0.073 nan 8.360 nan 0.000 0.451 92 K N 0.917 121.410 120.400 0.155 0.000 2.057 92 K HA -0.167 4.481 4.320 0.546 0.000 0.206 92 K C 2.306 178.887 176.600 -0.031 0.000 1.050 92 K CA 1.321 57.608 56.287 0.000 0.000 0.935 92 K CB -0.299 32.059 32.500 -0.237 0.000 0.715 92 K HN 0.074 nan 8.250 nan 0.000 0.439 93 R N 0.424 120.929 120.500 0.009 0.000 2.081 93 R HA -0.046 4.622 4.340 0.546 0.000 0.235 93 R C 2.399 178.800 176.300 0.168 0.000 1.131 93 R CA 1.361 57.457 56.100 -0.008 0.000 0.960 93 R CB -0.163 30.083 30.300 -0.090 0.000 0.856 93 R HN 0.182 nan 8.270 nan 0.000 0.436 94 I N 0.335 121.100 120.570 0.326 0.000 2.233 94 I HA -0.229 4.269 4.170 0.546 0.000 0.243 94 I C 2.183 178.484 176.117 0.307 0.000 1.093 94 I CA 0.456 62.050 61.300 0.490 0.000 1.380 94 I CB -0.194 38.150 38.000 0.573 0.000 1.067 94 I HN 0.209 nan 8.210 nan 0.000 0.413 95 L N 1.382 122.671 121.223 0.110 0.000 2.131 95 L HA -0.222 4.446 4.340 0.546 0.000 0.210 95 L C 2.440 179.277 176.870 -0.055 0.000 1.092 95 L CA 1.918 56.669 54.840 -0.149 0.000 0.759 95 L CB -0.678 41.258 42.059 -0.206 0.000 0.903 95 L HN 0.383 nan 8.230 nan 0.000 0.435 96 Q N -1.323 118.472 119.800 -0.009 0.000 2.435 96 Q HA 0.113 4.780 4.340 0.546 0.000 0.207 96 Q C 1.576 177.589 176.000 0.022 0.000 0.956 96 Q CA 1.272 57.060 55.803 -0.026 0.000 0.917 96 Q CB -0.489 28.209 28.738 -0.067 0.000 0.997 96 Q HN 0.378 nan 8.270 nan 0.000 0.497 97 A N 0.444 123.328 122.820 0.105 0.000 2.229 97 A HA 0.368 5.015 4.320 0.546 0.000 0.211 97 A C 0.816 178.616 177.584 0.359 0.000 1.193 97 A CA 0.242 52.364 52.037 0.142 0.000 0.879 97 A CB 0.139 19.126 19.000 -0.023 0.000 0.911 97 A HN 0.310 nan 8.150 nan 0.000 0.492 98 V N -1.278 118.867 119.914 0.386 0.000 3.036 98 V HA 0.656 5.104 4.120 0.546 0.000 0.308 98 V C -0.456 175.811 176.094 0.287 0.000 1.070 98 V CA -0.662 61.907 62.300 0.449 0.000 1.056 98 V CB 1.281 33.361 31.823 0.429 0.000 1.084 98 V HN 0.353 nan 8.190 nan 0.000 0.471 99 N N 1.170 120.061 118.700 0.318 0.000 2.655 99 N HA 0.475 5.543 4.740 0.546 0.000 0.277 99 N C -1.869 173.657 175.510 0.027 0.000 1.177 99 N CA -0.341 52.794 53.050 0.141 0.000 0.882 99 N CB 1.317 39.887 38.487 0.138 0.000 1.481 99 N HN 0.813 nan 8.380 nan 0.000 0.547 100 F N 3.879 123.667 119.950 -0.270 0.000 2.654 100 F HA 0.547 5.372 4.527 0.497 0.000 0.308 100 F C -1.864 173.725 175.800 -0.350 0.000 1.108 100 F CA -1.829 55.914 58.000 -0.428 0.000 0.957 100 F CB 2.272 40.876 39.000 -0.661 0.000 1.309 100 F HN 0.247 nan 8.300 nan 0.000 0.446 101 P HA -0.053 nan 4.420 nan 0.000 0.221 101 P C 0.522 177.486 177.300 -0.560 0.000 1.145 101 P CA 1.723 64.229 63.100 -0.989 0.000 0.795 101 P CB -0.014 30.682 31.700 -1.673 0.000 0.775 102 F N -2.361 117.554 119.950 -0.059 0.000 2.654 102 F HA 0.258 4.830 4.527 0.075 0.000 0.303 102 F C 0.697 176.589 175.800 0.153 0.000 1.099 102 F CA -0.612 57.441 58.000 0.089 0.000 1.270 102 F CB 0.312 39.408 39.000 0.160 0.000 1.024 102 F HN -0.264 nan 8.300 nan 0.000 0.548 103 L N 1.247 122.630 121.223 0.267 0.000 2.322 103 L HA 0.402 5.069 4.340 0.546 0.000 0.281 103 L C 0.012 176.958 176.870 0.126 0.000 1.014 103 L CA -0.967 54.014 54.840 0.234 0.000 0.815 103 L CB 2.289 44.493 42.059 0.241 0.000 1.247 103 L HN -0.199 nan 8.230 nan 0.000 0.421 104 V N 3.409 123.397 119.914 0.124 0.000 2.694 104 V HA 0.164 4.611 4.120 0.546 0.000 0.306 104 V C 0.618 176.721 176.094 0.014 0.000 1.054 104 V CA -0.074 62.276 62.300 0.084 0.000 1.161 104 V CB 1.057 32.950 31.823 0.116 0.000 0.916 104 V HN 0.855 nan 8.190 nan 0.000 0.490 105 K N 6.494 126.906 120.400 0.021 0.000 2.258 105 K HA 0.576 5.223 4.320 0.546 0.000 0.284 105 K C -0.663 175.915 176.600 -0.036 0.000 1.051 105 K CA -0.506 55.772 56.287 -0.016 0.000 0.923 105 K CB 1.165 33.660 32.500 -0.009 0.000 1.046 105 K HN 0.852 nan 8.250 nan 0.000 0.474 106 L N 2.514 123.690 121.223 -0.077 0.000 2.295 106 L HA 0.312 4.980 4.340 0.546 0.000 0.288 106 L C 1.077 177.835 176.870 -0.187 0.000 1.079 106 L CA 0.103 54.884 54.840 -0.099 0.000 0.830 106 L CB 1.230 43.235 42.059 -0.091 0.000 1.200 106 L HN 0.875 nan 8.230 nan 0.000 0.438 107 E N 3.791 123.815 120.200 -0.293 0.000 2.051 107 E HA 0.136 4.814 4.350 0.546 0.000 0.189 107 E C -0.571 175.449 176.600 -0.966 0.000 0.979 107 E CA 1.426 57.401 56.400 -0.708 0.000 0.803 107 E CB 0.171 29.298 29.700 -0.954 0.000 0.761 107 E HN 0.536 nan 8.360 nan 0.000 0.451 108 F N -1.552 118.343 119.950 -0.093 0.000 2.664 108 F HA 0.532 5.390 4.527 0.551 0.000 0.317 108 F C -0.529 175.307 175.800 0.059 0.000 1.108 108 F CA -1.031 56.980 58.000 0.018 0.000 0.957 108 F CB 1.908 40.977 39.000 0.114 0.000 1.365 108 F HN -0.216 nan 8.300 nan 0.000 0.475 109 S N 0.918 116.843 115.700 0.375 0.000 2.535 109 S HA 0.889 5.686 4.470 0.546 0.000 0.272 109 S C -1.413 173.456 174.600 0.449 0.000 1.149 109 S CA -0.725 57.624 58.200 0.249 0.000 0.888 109 S CB 1.968 65.165 63.200 -0.005 0.000 1.110 109 S HN 1.149 nan 8.310 nan 0.000 0.463 110 F N -0.801 119.376 119.950 0.377 0.000 2.978 110 F HA 0.841 5.696 4.527 0.546 0.000 0.324 110 F C -1.660 174.437 175.800 0.494 0.000 1.157 110 F CA -1.069 57.149 58.000 0.363 0.000 0.879 110 F CB 0.730 39.851 39.000 0.202 0.000 1.364 110 F HN 0.919 nan 8.300 nan 0.000 0.465 111 K N -0.275 120.477 120.400 0.588 0.000 2.522 111 K HA 0.786 5.433 4.320 0.546 0.000 0.275 111 K C -2.226 174.618 176.600 0.407 0.000 1.006 111 K CA -0.736 55.771 56.287 0.366 0.000 0.890 111 K CB 2.920 35.490 32.500 0.116 0.000 1.475 111 K HN 0.809 nan 8.250 nan 0.000 0.441 112 D N -1.073 119.501 120.400 0.289 0.000 2.867 112 D HA 0.154 5.122 4.640 0.546 0.000 0.308 112 D C 0.128 176.494 176.300 0.110 0.000 1.202 112 D CA -0.748 53.386 54.000 0.223 0.000 1.035 112 D CB 0.112 41.077 40.800 0.275 0.000 1.427 112 D HN 0.635 nan 8.370 nan 0.000 0.570 113 N N -1.013 117.740 118.700 0.088 0.000 2.205 113 N HA -0.115 4.952 4.740 0.546 0.000 0.186 113 N C 0.924 176.443 175.510 0.014 0.000 1.015 113 N CA 1.366 54.445 53.050 0.050 0.000 0.862 113 N CB 0.022 38.537 38.487 0.047 0.000 0.986 113 N HN 0.221 nan 8.380 nan 0.000 0.429 114 S N -0.757 114.945 115.700 0.004 0.000 2.599 114 S HA 0.179 4.977 4.470 0.546 0.000 0.236 114 S C 0.210 174.709 174.600 -0.168 0.000 1.077 114 S CA -0.220 57.947 58.200 -0.055 0.000 0.906 114 S CB 0.426 63.612 63.200 -0.023 0.000 0.804 114 S HN 0.251 nan 8.310 nan 0.000 0.497 115 N N 0.620 119.193 118.700 -0.212 0.000 2.545 115 N HA 0.567 5.634 4.740 0.546 0.000 0.289 115 N C -1.307 173.784 175.510 -0.698 0.000 1.279 115 N CA -0.487 52.256 53.050 -0.512 0.000 0.824 115 N CB 1.119 39.182 38.487 -0.707 0.000 1.395 115 N HN 0.065 nan 8.380 nan 0.000 0.526 116 L N 0.840 121.489 121.223 -0.956 0.000 2.346 116 L HA 0.518 5.186 4.340 0.546 0.000 0.274 116 L C -1.265 175.016 176.870 -0.982 0.000 1.007 116 L CA -0.770 53.475 54.840 -0.991 0.000 0.818 116 L CB 1.028 42.334 42.059 -1.253 0.000 1.284 116 L HN 0.435 nan 8.230 nan 0.000 0.424 117 Y N 2.347 122.378 120.300 -0.449 0.000 2.425 117 Y HA 0.618 5.494 4.550 0.544 0.000 0.344 117 Y C -0.228 175.527 175.900 -0.242 0.000 0.969 117 Y CA -0.699 57.093 58.100 -0.512 0.000 1.052 117 Y CB 2.255 39.968 38.460 -1.245 0.000 1.215 117 Y HN 0.389 nan 8.280 nan 0.000 0.451 118 M N 3.958 123.554 119.600 -0.006 0.000 2.106 118 M HA 0.422 5.230 4.480 0.546 0.000 0.288 118 M C -1.549 174.755 176.300 0.006 0.000 0.941 118 M CA -0.734 54.592 55.300 0.044 0.000 0.934 118 M CB 1.770 34.419 32.600 0.082 0.000 1.551 118 M HN 0.317 nan 8.290 nan 0.000 0.437 119 V N 4.966 124.891 119.914 0.018 0.000 2.348 119 V HA 0.437 4.884 4.120 0.546 0.000 0.270 119 V C 0.091 176.176 176.094 -0.015 0.000 1.037 119 V CA -0.206 62.090 62.300 -0.007 0.000 0.872 119 V CB 0.706 32.538 31.823 0.015 0.000 1.002 119 V HN 0.888 nan 8.190 nan 0.000 0.464 120 M N 3.207 122.837 119.600 0.051 0.000 2.649 120 M HA 0.500 5.308 4.480 0.546 0.000 0.294 120 M C 0.381 176.817 176.300 0.227 0.000 1.206 120 M CA -0.671 54.678 55.300 0.082 0.000 0.928 120 M CB 1.216 33.875 32.600 0.099 0.000 1.571 120 M HN 0.739 nan 8.290 nan 0.000 0.501 121 E N 0.669 121.003 120.200 0.223 0.000 2.398 121 E HA 0.019 4.696 4.350 0.546 0.000 0.263 121 E C -1.411 175.383 176.600 0.324 0.000 1.046 121 E CA -0.461 56.134 56.400 0.325 0.000 0.908 121 E CB 0.541 30.358 29.700 0.196 0.000 0.963 121 E HN 0.534 nan 8.360 nan 0.000 0.431 122 Y N 3.417 123.832 120.300 0.191 0.000 2.393 122 Y HA 0.246 5.131 4.550 0.558 0.000 0.338 122 Y C -0.927 175.055 175.900 0.138 0.000 1.029 122 Y CA -1.105 57.076 58.100 0.135 0.000 1.239 122 Y CB 0.739 39.256 38.460 0.095 0.000 1.170 122 Y HN 0.335 nan 8.280 nan 0.000 0.515 123 V N 8.171 128.014 119.914 -0.117 0.000 2.288 123 V HA 0.330 4.778 4.120 0.546 0.000 0.266 123 V C 0.928 176.847 176.094 -0.292 0.000 1.048 123 V CA 0.111 62.329 62.300 -0.137 0.000 0.842 123 V CB 0.118 31.998 31.823 0.094 0.000 1.064 123 V HN 1.000 nan 8.190 nan 0.000 0.472 124 A N 3.563 126.023 122.820 -0.599 0.000 2.235 124 A HA 0.165 4.812 4.320 0.546 0.000 0.208 124 A C 2.133 179.794 177.584 0.128 0.000 1.172 124 A CA 1.026 52.854 52.037 -0.347 0.000 0.786 124 A CB -0.197 18.570 19.000 -0.388 0.000 0.804 124 A HN 0.859 nan 8.150 nan 0.000 0.479 125 G N -0.715 108.130 108.800 0.074 0.000 2.534 125 G HA2 0.386 4.674 3.960 0.546 0.000 0.217 125 G HA3 0.386 4.674 3.960 0.546 0.000 0.217 125 G C 0.988 175.964 174.900 0.128 0.000 1.128 125 G CA 0.654 45.814 45.100 0.100 0.000 0.784 125 G HN 1.652 nan 8.290 nan 0.000 0.542 126 G N -0.651 108.045 108.800 -0.173 0.000 2.712 126 G HA2 -0.129 4.159 3.960 0.546 0.000 0.683 126 G HA3 -0.129 4.159 3.960 0.546 0.000 0.683 126 G C -0.494 174.233 174.900 -0.288 0.000 1.320 126 G CA -0.507 44.077 45.100 -0.860 0.000 0.847 126 G HN 0.402 nan 8.290 nan 0.000 0.553 127 E N -0.086 119.929 120.200 -0.309 0.000 2.392 127 E HA 0.238 4.916 4.350 0.546 0.000 0.264 127 E C 1.730 178.429 176.600 0.165 0.000 1.024 127 E CA -0.003 56.415 56.400 0.029 0.000 0.903 127 E CB 0.879 30.645 29.700 0.110 0.000 0.963 127 E HN 0.551 nan 8.360 nan 0.000 0.432 128 M N 3.798 123.502 119.600 0.174 0.000 2.159 128 M HA -0.183 4.625 4.480 0.546 0.000 0.263 128 M C 1.722 178.151 176.300 0.216 0.000 1.063 128 M CA 1.494 56.910 55.300 0.193 0.000 1.110 128 M CB -0.083 32.560 32.600 0.072 0.000 1.374 128 M HN 0.707 nan 8.290 nan 0.000 0.411 129 F N 1.239 121.227 119.950 0.063 0.000 2.043 129 F HA -0.366 4.485 4.527 0.539 0.000 0.297 129 F C 2.656 178.449 175.800 -0.012 0.000 1.118 129 F CA 2.702 60.720 58.000 0.029 0.000 1.202 129 F CB -0.681 38.339 39.000 0.033 0.000 0.965 129 F HN 0.403 nan 8.300 nan 0.000 0.482 130 S N -0.873 114.883 115.700 0.094 0.000 2.382 130 S HA -0.246 4.552 4.470 0.546 0.000 0.228 130 S C 2.011 176.478 174.600 -0.222 0.000 1.027 130 S CA 1.428 59.572 58.200 -0.094 0.000 0.991 130 S CB -1.118 62.012 63.200 -0.117 0.000 0.823 130 S HN 0.574 nan 8.310 nan 0.000 0.469 131 H N 0.902 119.949 119.070 -0.038 0.000 2.389 131 H HA 0.078 4.962 4.556 0.546 0.000 0.299 131 H C 2.237 177.530 175.328 -0.058 0.000 1.081 131 H CA 1.480 57.501 56.048 -0.045 0.000 1.345 131 H CB -0.511 29.238 29.762 -0.022 0.000 1.393 131 H HN 0.360 nan 8.280 nan 0.000 0.520 132 L N 1.253 122.461 121.223 -0.024 0.000 2.017 132 L HA -0.120 4.548 4.340 0.546 0.000 0.208 132 L C 2.415 179.038 176.870 -0.411 0.000 1.073 132 L CA 1.462 56.042 54.840 -0.434 0.000 0.745 132 L CB -0.305 41.409 42.059 -0.575 0.000 0.894 132 L HN -0.042 nan 8.230 nan 0.000 0.432 133 R N -0.393 119.845 120.500 -0.437 0.000 2.075 133 R HA -0.124 4.544 4.340 0.546 0.000 0.232 133 R C 2.392 178.563 176.300 -0.215 0.000 1.126 133 R CA 1.476 57.350 56.100 -0.377 0.000 0.963 133 R CB -0.714 29.296 30.300 -0.483 0.000 0.858 133 R HN 0.444 nan 8.270 nan 0.000 0.435 134 R N 0.794 121.194 120.500 -0.167 0.000 2.070 134 R HA -0.045 4.622 4.340 0.546 0.000 0.233 134 R C 2.309 178.564 176.300 -0.076 0.000 1.137 134 R CA 1.473 57.515 56.100 -0.096 0.000 0.945 134 R CB -0.268 29.992 30.300 -0.068 0.000 0.845 134 R HN 0.129 nan 8.270 nan 0.000 0.430 135 I N -0.552 119.976 120.570 -0.070 0.000 2.493 135 I HA -0.067 4.431 4.170 0.546 0.000 0.254 135 I C 1.804 177.874 176.117 -0.078 0.000 1.160 135 I CA 1.132 62.407 61.300 -0.043 0.000 1.445 135 I CB -0.107 37.909 38.000 0.026 0.000 1.086 135 I HN 0.692 nan 8.210 nan 0.000 0.433 136 G N 1.563 110.276 108.800 -0.145 0.000 3.211 136 G HA2 -0.241 4.046 3.960 0.546 0.000 0.206 136 G HA3 -0.241 4.046 3.960 0.546 0.000 0.206 136 G C 0.450 175.216 174.900 -0.222 0.000 1.418 136 G CA 0.065 45.077 45.100 -0.146 0.000 0.958 136 G HN 0.505 nan 8.290 nan 0.000 0.567 137 R N -0.654 119.712 120.500 -0.223 0.000 2.716 137 R HA 0.723 5.391 4.340 0.546 0.000 0.271 137 R C -0.794 175.408 176.300 -0.165 0.000 1.028 137 R CA -1.068 54.852 56.100 -0.301 0.000 0.883 137 R CB 0.550 30.754 30.300 -0.160 0.000 1.250 137 R HN 0.313 nan 8.270 nan 0.000 0.465 141 P HA -0.137 nan 4.420 nan 0.000 0.217 141 P C 1.031 178.253 177.300 -0.130 0.000 1.151 141 P CA 1.234 64.219 63.100 -0.191 0.000 0.828 141 P CB -0.003 31.587 31.700 -0.182 0.000 0.788 142 H N -0.511 118.438 119.070 -0.202 0.000 2.299 142 H HA -0.064 4.815 4.556 0.538 0.000 0.302 142 H C 1.890 177.045 175.328 -0.290 0.000 1.078 142 H CA 1.180 57.035 56.048 -0.322 0.000 1.323 142 H CB -0.134 29.458 29.762 -0.283 0.000 1.381 142 H HN -0.024 nan 8.280 nan 0.000 0.498 143 A N 1.288 124.172 122.820 0.106 0.000 1.902 143 A HA -0.215 4.433 4.320 0.546 0.000 0.217 143 A C 2.378 180.132 177.584 0.283 0.000 1.181 143 A CA 1.613 53.801 52.037 0.252 0.000 0.623 143 A CB -0.737 18.458 19.000 0.325 0.000 0.818 143 A HN 0.520 nan 8.150 nan 0.000 0.443 144 R N -1.588 119.013 120.500 0.168 0.000 2.103 144 R HA -0.207 4.461 4.340 0.546 0.000 0.242 144 R C 1.942 178.292 176.300 0.084 0.000 1.142 144 R CA 2.015 58.102 56.100 -0.022 0.000 0.960 144 R CB -0.523 29.373 30.300 -0.673 0.000 0.858 144 R HN 0.481 nan 8.270 nan 0.000 0.439 145 F N 0.743 120.571 119.950 -0.203 0.000 2.043 145 F HA -0.275 4.606 4.527 0.590 0.000 0.297 145 F C 1.642 177.357 175.800 -0.141 0.000 1.121 145 F CA 1.664 59.496 58.000 -0.281 0.000 1.199 145 F CB -0.749 37.947 39.000 -0.507 0.000 0.968 145 F HN 0.013 nan 8.300 nan 0.000 0.478 146 Y N 0.550 120.797 120.300 -0.088 0.000 2.181 146 Y HA -0.072 4.799 4.550 0.536 0.000 0.288 146 Y C 2.684 178.531 175.900 -0.089 0.000 1.146 146 Y CA 0.678 58.659 58.100 -0.199 0.000 1.164 146 Y CB -1.796 36.664 38.460 0.001 0.000 0.982 146 Y HN 0.186 nan 8.280 nan 0.000 0.515 147 A N 0.426 123.414 122.820 0.279 0.000 1.892 147 A HA -0.199 4.449 4.320 0.546 0.000 0.218 147 A C 2.564 180.330 177.584 0.302 0.000 1.188 147 A CA 2.386 54.646 52.037 0.372 0.000 0.631 147 A CB -1.338 18.061 19.000 0.664 0.000 0.822 147 A HN 0.410 nan 8.150 nan 0.000 0.447 148 A N -0.811 122.145 122.820 0.226 0.000 1.917 148 A HA -0.272 4.375 4.320 0.546 0.000 0.219 148 A C 2.124 179.808 177.584 0.167 0.000 1.182 148 A CA 1.878 53.986 52.037 0.117 0.000 0.633 148 A CB -0.666 18.166 19.000 -0.281 0.000 0.819 148 A HN 0.691 nan 8.150 nan 0.000 0.448 149 Q N -0.768 118.961 119.800 -0.119 0.000 2.124 149 Q HA -0.127 4.541 4.340 0.546 0.000 0.202 149 Q C 2.002 177.998 176.000 -0.007 0.000 0.977 149 Q CA 1.314 56.949 55.803 -0.278 0.000 0.850 149 Q CB -0.272 27.924 28.738 -0.904 0.000 0.901 149 Q HN 0.628 nan 8.270 nan 0.000 0.429 150 I N 0.083 120.605 120.570 -0.080 0.000 2.252 150 I HA -0.195 4.303 4.170 0.546 0.000 0.245 150 I C 2.310 178.276 176.117 -0.252 0.000 1.102 150 I CA 1.000 62.136 61.300 -0.273 0.000 1.385 150 I CB -1.096 36.704 38.000 -0.333 0.000 1.064 150 I HN 0.063 nan 8.210 nan 0.000 0.414 151 V N 1.244 121.205 119.914 0.078 0.000 2.287 151 V HA -0.267 4.180 4.120 0.546 0.000 0.248 151 V C 2.626 178.870 176.094 0.249 0.000 1.053 151 V CA 1.613 64.078 62.300 0.274 0.000 1.027 151 V CB -0.549 31.419 31.823 0.243 0.000 0.646 151 V HN 0.331 nan 8.190 nan 0.000 0.447 152 L N -0.585 120.820 121.223 0.303 0.000 2.093 152 L HA -0.143 4.525 4.340 0.546 0.000 0.208 152 L C 2.600 179.621 176.870 0.251 0.000 1.085 152 L CA 1.802 56.870 54.840 0.379 0.000 0.755 152 L CB -0.939 41.530 42.059 0.683 0.000 0.904 152 L HN 0.345 nan 8.230 nan 0.000 0.435 153 T N -0.366 114.328 114.554 0.234 0.000 2.821 153 T HA -0.114 4.563 4.350 0.546 0.000 0.267 153 T C 1.658 176.353 174.700 -0.008 0.000 1.046 153 T CA 1.112 63.212 62.100 -0.000 0.000 1.139 153 T CB -0.172 68.772 68.868 0.126 0.000 0.871 153 T HN 0.072 nan 8.240 nan 0.000 0.454 154 F N 1.527 121.334 119.950 -0.240 0.000 2.259 154 F HA 0.112 4.980 4.527 0.569 0.000 0.298 154 F C 2.416 177.913 175.800 -0.505 0.000 1.088 154 F CA 0.139 57.765 58.000 -0.623 0.000 1.358 154 F CB -0.923 37.479 39.000 -0.996 0.000 1.040 154 F HN 0.299 nan 8.300 nan 0.000 0.505 155 E N -0.491 119.761 120.200 0.086 0.000 2.085 155 E HA -0.305 4.372 4.350 0.546 0.000 0.194 155 E C 2.294 178.904 176.600 0.016 0.000 0.994 155 E CA 1.475 57.950 56.400 0.123 0.000 0.801 155 E CB -0.540 29.245 29.700 0.141 0.000 0.743 155 E HN 0.417 nan 8.360 nan 0.000 0.453 156 Y N 1.090 121.260 120.300 -0.217 0.000 2.114 156 Y HA -0.184 4.709 4.550 0.571 0.000 0.284 156 Y C 1.960 177.706 175.900 -0.256 0.000 1.143 156 Y CA 1.850 59.761 58.100 -0.316 0.000 1.135 156 Y CB -0.333 37.623 38.460 -0.840 0.000 0.980 156 Y HN 0.025 nan 8.280 nan 0.000 0.499 157 L N -0.566 120.503 121.223 -0.258 0.000 2.017 157 L HA -0.284 4.383 4.340 0.546 0.000 0.208 157 L C 2.477 179.217 176.870 -0.218 0.000 1.073 157 L CA 1.982 56.653 54.840 -0.281 0.000 0.745 157 L CB -0.899 41.111 42.059 -0.081 0.000 0.894 157 L HN 0.384 nan 8.230 nan 0.000 0.432 158 H N -0.993 117.949 119.070 -0.214 0.000 2.421 158 H HA -0.130 4.759 4.556 0.556 0.000 0.298 158 H C 2.526 177.738 175.328 -0.193 0.000 1.087 158 H CA 1.041 56.979 56.048 -0.183 0.000 1.330 158 H CB 0.089 29.807 29.762 -0.072 0.000 1.388 158 H HN 0.423 nan 8.280 nan 0.000 0.526 159 S N 0.935 116.578 115.700 -0.095 0.000 2.447 159 S HA -0.075 4.722 4.470 0.546 0.000 0.233 159 S C 1.670 176.110 174.600 -0.266 0.000 1.006 159 S CA 0.704 58.814 58.200 -0.151 0.000 0.957 159 S CB -0.289 62.818 63.200 -0.156 0.000 0.773 159 S HN 0.352 nan 8.310 nan 0.000 0.507 160 L N 1.052 122.024 121.223 -0.417 0.000 2.628 160 L HA 0.254 4.921 4.340 0.546 0.000 0.229 160 L C -0.122 176.484 176.870 -0.440 0.000 1.137 160 L CA 0.040 54.542 54.840 -0.563 0.000 0.909 160 L CB -0.408 41.017 42.059 -1.056 0.000 1.137 160 L HN 0.168 nan 8.230 nan 0.000 0.470 161 D N 0.183 120.411 120.400 -0.287 0.000 3.068 161 D HA -0.153 4.814 4.640 0.546 0.000 0.218 161 D C -0.036 176.127 176.300 -0.228 0.000 1.145 161 D CA 0.740 54.604 54.000 -0.227 0.000 0.896 161 D CB -1.270 39.401 40.800 -0.217 0.000 1.105 161 D HN 0.278 nan 8.370 nan 0.000 0.423 162 L N 0.868 121.955 121.223 -0.227 0.000 2.307 162 L HA 0.595 5.263 4.340 0.546 0.000 0.282 162 L C 0.602 177.421 176.870 -0.084 0.000 1.051 162 L CA -0.651 54.096 54.840 -0.155 0.000 0.804 162 L CB 1.983 43.944 42.059 -0.163 0.000 1.197 162 L HN 0.017 nan 8.230 nan 0.000 0.431 163 I N 1.271 121.784 120.570 -0.095 0.000 2.433 163 I HA 0.133 4.631 4.170 0.546 0.000 0.292 163 I C -0.089 175.980 176.117 -0.080 0.000 1.001 163 I CA -0.383 60.845 61.300 -0.121 0.000 1.119 163 I CB 1.926 39.837 38.000 -0.148 0.000 1.289 163 I HN 0.620 nan 8.210 nan 0.000 0.438 164 Y N 7.414 127.561 120.300 -0.256 0.000 2.201 164 Y HA 0.124 5.022 4.550 0.580 0.000 0.292 164 Y C 1.495 177.317 175.900 -0.130 0.000 1.119 164 Y CA 1.260 59.193 58.100 -0.278 0.000 1.127 164 Y CB 0.163 38.440 38.460 -0.305 0.000 1.019 164 Y HN 0.671 nan 8.280 nan 0.000 0.514 165 R N -0.369 120.006 120.500 -0.209 0.000 3.954 165 R HA -0.221 4.447 4.340 0.546 0.000 0.422 165 R C -0.654 175.604 176.300 -0.069 0.000 1.091 165 R CA 1.093 57.117 56.100 -0.126 0.000 1.168 165 R CB -2.004 28.263 30.300 -0.055 0.000 1.752 165 R HN 0.382 nan 8.270 nan 0.000 0.547 166 D N 0.230 120.434 120.400 -0.326 0.000 3.007 166 D HA 0.137 5.104 4.640 0.546 0.000 0.363 166 D C -0.976 175.382 176.300 0.096 0.000 1.474 166 D CA -0.413 53.533 54.000 -0.090 0.000 0.767 166 D CB 0.313 40.999 40.800 -0.191 0.000 1.227 166 D HN 0.043 nan 8.370 nan 0.000 0.471 167 L N 2.276 123.696 121.223 0.328 0.000 2.410 167 L HA 0.328 4.996 4.340 0.546 0.000 0.273 167 L C -0.133 176.630 176.870 -0.177 0.000 1.144 167 L CA 0.806 55.857 54.840 0.352 0.000 0.863 167 L CB -0.088 42.255 42.059 0.473 0.000 1.140 167 L HN 0.199 nan 8.230 nan 0.000 0.463 168 K N 2.729 123.010 120.400 -0.198 0.000 2.660 168 K HA 0.380 5.028 4.320 0.546 0.000 0.285 168 K C -2.848 173.712 176.600 -0.066 0.000 0.997 168 K CA -1.374 54.636 56.287 -0.461 0.000 0.861 168 K CB 0.569 32.783 32.500 -0.477 0.000 1.469 168 K HN 0.035 nan 8.250 nan 0.000 0.395 169 P HA -0.163 nan 4.420 nan 0.000 0.219 169 P C 0.268 177.693 177.300 0.207 0.000 1.146 169 P CA 1.355 64.567 63.100 0.186 0.000 0.808 169 P CB 0.165 32.042 31.700 0.295 0.000 0.779 170 E N -1.139 119.154 120.200 0.156 0.000 2.204 170 E HA -0.087 4.590 4.350 0.546 0.000 0.194 170 E C 1.040 177.695 176.600 0.092 0.000 0.989 170 E CA 0.785 57.227 56.400 0.071 0.000 0.824 170 E CB -0.582 29.067 29.700 -0.085 0.000 0.756 170 E HN 0.223 nan 8.360 nan 0.000 0.477 171 N N -0.032 118.727 118.700 0.099 0.000 2.251 171 N HA 0.154 5.222 4.740 0.546 0.000 0.217 171 N C -0.808 174.799 175.510 0.161 0.000 1.124 171 N CA 0.169 53.306 53.050 0.145 0.000 0.843 171 N CB 0.580 39.176 38.487 0.181 0.000 1.024 171 N HN 0.091 nan 8.380 nan 0.000 0.501 172 L N 0.944 122.242 121.223 0.125 0.000 2.362 172 L HA 0.532 5.200 4.340 0.546 0.000 0.275 172 L C -0.611 176.313 176.870 0.090 0.000 0.998 172 L CA -0.606 54.286 54.840 0.087 0.000 0.820 172 L CB 2.118 44.194 42.059 0.028 0.000 1.270 172 L HN -0.251 nan 8.230 nan 0.000 0.415 173 L N 3.828 125.107 121.223 0.093 0.000 2.342 173 L HA 0.561 5.229 4.340 0.546 0.000 0.271 173 L C -0.560 176.345 176.870 0.059 0.000 1.008 173 L CA -0.866 54.037 54.840 0.105 0.000 0.818 173 L CB 2.428 44.592 42.059 0.174 0.000 1.296 173 L HN 0.364 nan 8.230 nan 0.000 0.427 174 I N 1.805 122.410 120.570 0.059 0.000 2.315 174 I HA 0.177 4.674 4.170 0.546 0.000 0.291 174 I C -0.082 176.075 176.117 0.067 0.000 1.006 174 I CA -0.477 60.850 61.300 0.045 0.000 1.265 174 I CB 0.886 38.906 38.000 0.034 0.000 1.387 174 I HN 0.606 nan 8.210 nan 0.000 0.475 175 D N 4.908 125.361 120.400 0.088 0.000 2.478 175 D HA 0.102 5.070 4.640 0.546 0.000 0.269 175 D C 0.643 176.965 176.300 0.036 0.000 1.232 175 D CA -0.398 53.642 54.000 0.067 0.000 1.059 175 D CB 0.580 41.440 40.800 0.099 0.000 1.104 175 D HN 0.442 nan 8.370 nan 0.000 0.566 176 Q N -1.518 118.290 119.800 0.014 0.000 2.364 176 Q HA -0.150 4.517 4.340 0.546 0.000 0.209 176 Q C 1.009 177.006 176.000 -0.006 0.000 0.977 176 Q CA 1.169 56.964 55.803 -0.013 0.000 0.885 176 Q CB -0.041 28.689 28.738 -0.013 0.000 0.941 176 Q HN 0.410 nan 8.270 nan 0.000 0.464 177 Q N -1.407 118.434 119.800 0.068 0.000 2.280 177 Q HA 0.182 4.849 4.340 0.546 0.000 0.201 177 Q C 0.732 176.817 176.000 0.142 0.000 0.890 177 Q CA 0.584 56.461 55.803 0.123 0.000 0.947 177 Q CB 1.012 29.884 28.738 0.223 0.000 1.081 177 Q HN 0.422 nan 8.270 nan 0.000 0.502 178 G N -0.757 108.084 108.800 0.069 0.000 2.159 178 G HA2 -0.329 3.959 3.960 0.546 0.000 0.256 178 G HA3 -0.329 3.959 3.960 0.546 0.000 0.256 178 G C -0.293 174.717 174.900 0.183 0.000 0.977 178 G CA -0.117 45.004 45.100 0.035 0.000 0.652 178 G HN 0.335 nan 8.290 nan 0.000 0.531 179 Y N -0.103 120.318 120.300 0.202 0.000 2.354 179 Y HA 0.624 5.455 4.550 0.468 0.000 0.322 179 Y C 1.179 177.116 175.900 0.062 0.000 1.253 179 Y CA -1.141 57.065 58.100 0.176 0.000 1.272 179 Y CB 0.709 39.247 38.460 0.130 0.000 1.255 179 Y HN 0.024 nan 8.280 nan 0.000 0.500 180 I N 2.538 123.151 120.570 0.071 0.000 2.519 180 I HA 0.124 4.622 4.170 0.546 0.000 0.287 180 I C -0.365 175.817 176.117 0.109 0.000 1.047 180 I CA -0.615 60.676 61.300 -0.014 0.000 1.381 180 I CB 0.928 38.833 38.000 -0.159 0.000 1.417 180 I HN 0.484 nan 8.210 nan 0.000 0.540 181 Q N 4.961 124.829 119.800 0.112 0.000 2.290 181 Q HA 0.371 5.039 4.340 0.546 0.000 0.269 181 Q C -0.948 175.146 176.000 0.156 0.000 1.016 181 Q CA -0.667 55.236 55.803 0.168 0.000 0.754 181 Q CB 2.575 31.406 28.738 0.154 0.000 1.247 181 Q HN 0.317 nan 8.270 nan 0.000 0.451 182 V N 2.502 122.527 119.914 0.185 0.000 2.488 182 V HA 0.339 4.787 4.120 0.546 0.000 0.277 182 V C 0.704 176.983 176.094 0.307 0.000 1.046 182 V CA 0.192 62.601 62.300 0.182 0.000 0.986 182 V CB 1.255 33.135 31.823 0.095 0.000 0.989 182 V HN 0.722 nan 8.190 nan 0.000 0.475 183 T N 2.407 117.152 114.554 0.318 0.000 2.804 183 T HA 0.425 5.103 4.350 0.546 0.000 0.272 183 T C -0.431 174.552 174.700 0.471 0.000 0.986 183 T CA -0.210 62.107 62.100 0.361 0.000 0.999 183 T CB 1.131 70.148 68.868 0.250 0.000 1.307 183 T HN 0.888 nan 8.240 nan 0.000 0.586 184 D N 0.152 120.782 120.400 0.384 0.000 3.620 184 D HA -0.169 4.799 4.640 0.546 0.000 0.237 184 D C -0.310 176.200 176.300 0.350 0.000 1.111 184 D CA 0.531 54.704 54.000 0.289 0.000 1.070 184 D CB -1.361 39.525 40.800 0.142 0.000 0.891 184 D HN 0.526 nan 8.370 nan 0.000 0.412 185 F N 0.273 120.292 119.950 0.114 0.000 2.663 185 F HA 0.263 5.100 4.527 0.518 0.000 0.299 185 F C 2.297 178.076 175.800 -0.035 0.000 1.143 185 F CA -0.005 58.060 58.000 0.108 0.000 1.387 185 F CB 0.442 39.557 39.000 0.192 0.000 1.019 185 F HN 0.418 nan 8.300 nan 0.000 0.523 186 G N 0.381 109.152 108.800 -0.048 0.000 2.503 186 G HA2 -0.295 3.993 3.960 0.546 0.000 0.221 186 G HA3 -0.295 3.993 3.960 0.546 0.000 0.221 186 G C 1.128 175.910 174.900 -0.197 0.000 1.131 186 G CA 0.917 45.896 45.100 -0.202 0.000 0.756 186 G HN 0.305 nan 8.290 nan 0.000 0.572 187 F N 1.283 121.083 119.950 -0.251 0.000 2.695 187 F HA 0.600 5.456 4.527 0.549 0.000 0.303 187 F C 1.535 177.135 175.800 -0.334 0.000 1.091 187 F CA -1.230 56.526 58.000 -0.406 0.000 1.300 187 F CB -0.483 38.304 39.000 -0.356 0.000 1.071 187 F HN 0.165 nan 8.300 nan 0.000 0.578 188 A N 1.434 124.204 122.820 -0.082 0.000 2.498 188 A HA 0.378 5.026 4.320 0.546 0.000 0.239 188 A C 0.396 178.014 177.584 0.057 0.000 1.068 188 A CA 0.131 52.144 52.037 -0.040 0.000 0.766 188 A CB 0.160 19.194 19.000 0.056 0.000 1.003 188 A HN 0.331 nan 8.150 nan 0.000 0.497 189 K N 1.200 121.625 120.400 0.042 0.000 2.543 189 K HA 0.400 5.047 4.320 0.546 0.000 0.255 189 K C -0.910 175.705 176.600 0.025 0.000 0.934 189 K CA -0.615 55.716 56.287 0.072 0.000 0.810 189 K CB 1.523 34.040 32.500 0.027 0.000 1.315 189 K HN 0.752 nan 8.250 nan 0.000 0.433 190 R N 3.347 123.875 120.500 0.046 0.000 2.205 190 R HA 0.404 5.071 4.340 0.546 0.000 0.342 190 R C -1.565 174.692 176.300 -0.071 0.000 1.058 190 R CA -0.413 55.626 56.100 -0.101 0.000 0.904 190 R CB 1.084 31.178 30.300 -0.344 0.000 1.089 190 R HN 0.334 nan 8.270 nan 0.000 0.471 191 V N 5.363 125.212 119.914 -0.108 0.000 2.733 191 V HA 0.272 4.720 4.120 0.546 0.000 0.306 191 V C -0.173 175.844 176.094 -0.130 0.000 1.084 191 V CA -0.738 61.502 62.300 -0.100 0.000 0.905 191 V CB 2.066 33.819 31.823 -0.116 0.000 1.010 191 V HN 0.799 nan 8.190 nan 0.000 0.424 192 K N 3.604 123.942 120.400 -0.104 0.000 2.021 192 K HA 0.212 4.859 4.320 0.546 0.000 0.205 192 K C 1.141 177.670 176.600 -0.119 0.000 1.047 192 K CA 1.412 57.637 56.287 -0.103 0.000 0.943 192 K CB -0.240 32.218 32.500 -0.070 0.000 0.725 192 K HN 0.828 nan 8.250 nan 0.000 0.439 193 G N 0.921 109.650 108.800 -0.118 0.000 2.666 193 G HA2 0.209 4.496 3.960 0.546 0.000 0.207 193 G HA3 0.209 4.496 3.960 0.546 0.000 0.207 193 G C -0.222 174.518 174.900 -0.267 0.000 1.481 193 G CA -0.407 44.602 45.100 -0.152 0.000 1.071 193 G HN 0.125 nan 8.290 nan 0.000 0.572 194 R N -1.308 118.964 120.500 -0.381 0.000 2.560 194 R HA 0.545 5.213 4.340 0.546 0.000 0.270 194 R C -0.369 175.336 176.300 -0.992 0.000 1.074 194 R CA -0.073 55.616 56.100 -0.684 0.000 1.140 194 R CB 1.062 30.889 30.300 -0.788 0.000 1.073 194 R HN 0.427 nan 8.270 nan 0.000 0.527 195 T N 0.047 113.866 114.554 -1.224 0.000 2.883 195 T HA 0.523 5.201 4.350 0.546 0.000 0.296 195 T C -1.323 172.633 174.700 -1.240 0.000 1.117 195 T CA -0.651 60.840 62.100 -1.013 0.000 1.006 195 T CB 0.831 69.346 68.868 -0.588 0.000 1.191 195 T HN 0.454 nan 8.240 nan 0.000 0.508 199 C N 1.757 120.925 119.300 -0.220 0.000 3.292 199 C HA 1.065 5.853 4.460 0.546 0.000 0.338 199 C C 0.325 175.121 174.990 -0.324 0.000 1.323 199 C CA 0.085 58.811 59.018 -0.488 0.000 1.232 199 C CB 1.102 28.124 27.740 -1.197 0.000 1.517 199 C HN 2.470 nan 8.230 nan 0.000 0.470 200 G N 0.810 109.553 108.800 -0.096 0.000 2.236 200 G HA2 0.471 4.758 3.960 0.546 0.000 0.231 200 G HA3 0.471 4.758 3.960 0.546 0.000 0.231 200 G C -0.901 174.196 174.900 0.328 0.000 1.334 200 G CA 0.109 45.354 45.100 0.241 0.000 1.137 200 G HN 1.539 nan 8.290 nan 0.000 0.482 201 T N 2.468 117.194 114.554 0.287 0.000 2.881 201 T HA 0.608 5.285 4.350 0.546 0.000 0.290 201 T C -1.588 173.313 174.700 0.335 0.000 1.000 201 T CA -0.487 61.789 62.100 0.294 0.000 0.978 201 T CB 2.535 71.565 68.868 0.270 0.000 0.997 201 T HN 0.280 nan 8.240 nan 0.000 0.443 202 P HA -0.228 nan 4.420 nan 0.000 0.219 202 P C 1.223 178.728 177.300 0.342 0.000 1.159 202 P CA 1.430 64.751 63.100 0.368 0.000 0.944 202 P CB 0.236 32.031 31.700 0.158 0.000 0.792 203 E N -2.445 117.936 120.200 0.301 0.000 2.209 203 E HA -0.188 4.490 4.350 0.546 0.000 0.196 203 E C 1.541 178.234 176.600 0.156 0.000 0.993 203 E CA 1.192 57.737 56.400 0.241 0.000 0.819 203 E CB -0.704 29.134 29.700 0.231 0.000 0.745 203 E HN 0.504 nan 8.360 nan 0.000 0.477 204 Y N -0.867 119.615 120.300 0.304 0.000 2.458 204 Y HA 0.155 5.037 4.550 0.552 0.000 0.256 204 Y C 0.006 176.101 175.900 0.325 0.000 1.159 204 Y CA -0.713 57.595 58.100 0.347 0.000 1.261 204 Y CB 0.521 39.158 38.460 0.295 0.000 1.119 204 Y HN -0.063 nan 8.280 nan 0.000 0.524 205 L N 1.106 122.493 121.223 0.273 0.000 2.455 205 L HA 0.207 4.874 4.340 0.546 0.000 0.272 205 L C 0.723 177.405 176.870 -0.314 0.000 1.174 205 L CA -0.416 54.421 54.840 -0.005 0.000 0.869 205 L CB -0.124 41.892 42.059 -0.072 0.000 1.130 205 L HN 0.116 nan 8.230 nan 0.000 0.474 206 A N 6.500 128.951 122.820 -0.616 0.000 2.366 206 A HA 0.452 5.100 4.320 0.546 0.000 0.249 206 A C -1.462 175.546 177.584 -0.960 0.000 1.084 206 A CA -0.889 50.356 52.037 -1.321 0.000 0.794 206 A CB -0.283 18.212 19.000 -0.841 0.000 1.034 206 A HN 0.723 nan 8.150 nan 0.000 0.491 207 P HA -0.225 nan 4.420 nan 0.000 0.215 207 P C 1.320 178.368 177.300 -0.420 0.000 1.157 207 P CA 1.759 64.486 63.100 -0.621 0.000 0.874 207 P CB 0.024 31.407 31.700 -0.528 0.000 0.790 208 E N 0.042 120.016 120.200 -0.376 0.000 2.209 208 E HA -0.169 4.509 4.350 0.546 0.000 0.196 208 E C 1.922 178.380 176.600 -0.238 0.000 0.993 208 E CA 1.243 57.504 56.400 -0.232 0.000 0.819 208 E CB -1.177 28.437 29.700 -0.143 0.000 0.745 208 E HN 0.309 nan 8.360 nan 0.000 0.477 209 I N 0.850 121.175 120.570 -0.407 0.000 2.277 209 I HA -0.168 4.330 4.170 0.546 0.000 0.243 209 I C 2.662 178.594 176.117 -0.309 0.000 1.094 209 I CA 0.725 61.772 61.300 -0.423 0.000 1.393 209 I CB -0.216 37.421 38.000 -0.605 0.000 1.078 209 I HN -0.013 nan 8.210 nan 0.000 0.417 210 I N 0.807 121.149 120.570 -0.380 0.000 2.264 210 I HA -0.268 4.230 4.170 0.546 0.000 0.248 210 I C 1.772 177.733 176.117 -0.261 0.000 1.111 210 I CA 1.429 62.484 61.300 -0.410 0.000 1.382 210 I CB -0.162 37.558 38.000 -0.467 0.000 1.060 210 I HN 0.201 nan 8.210 nan 0.000 0.418 211 L N 0.327 121.431 121.223 -0.199 0.000 2.672 211 L HA 0.117 4.784 4.340 0.546 0.000 0.236 211 L C 0.728 177.562 176.870 -0.061 0.000 1.186 211 L CA -0.127 54.642 54.840 -0.119 0.000 0.977 211 L CB -0.461 41.534 42.059 -0.107 0.000 1.203 211 L HN 0.138 nan 8.230 nan 0.000 0.448 212 S N 0.261 115.930 115.700 -0.051 0.000 3.549 212 S HA -0.189 4.609 4.470 0.546 0.000 0.366 212 S C 0.369 175.034 174.600 0.107 0.000 1.012 212 S CA 1.035 59.255 58.200 0.034 0.000 1.141 212 S CB -1.181 62.031 63.200 0.020 0.000 0.910 212 S HN 0.503 nan 8.310 nan 0.000 0.471 213 K N 0.339 120.798 120.400 0.099 0.000 2.185 213 K HA 0.561 5.208 4.320 0.546 0.000 0.240 213 K C 0.905 177.583 176.600 0.129 0.000 0.983 213 K CA -0.391 55.970 56.287 0.124 0.000 0.873 213 K CB 0.953 33.478 32.500 0.043 0.000 1.118 213 K HN 0.247 nan 8.250 nan 0.000 0.441 214 G N 1.128 109.937 108.800 0.014 0.000 2.398 214 G HA2 0.272 4.560 3.960 0.546 0.000 0.246 214 G HA3 0.272 4.560 3.960 0.546 0.000 0.246 214 G C -0.850 173.866 174.900 -0.307 0.000 1.289 214 G CA 0.135 44.916 45.100 -0.532 0.000 0.869 214 G HN 0.564 nan 8.290 nan 0.000 0.543 215 Y N 0.332 120.360 120.300 -0.454 0.000 2.705 215 Y HA 0.768 5.645 4.550 0.544 0.000 0.332 215 Y C -0.310 175.408 175.900 -0.305 0.000 1.157 215 Y CA -1.561 56.361 58.100 -0.298 0.000 1.091 215 Y CB 1.386 39.707 38.460 -0.232 0.000 1.301 215 Y HN 0.668 nan 8.280 nan 0.000 0.488 216 N N -1.317 117.392 118.700 0.014 0.000 3.479 216 N HA 0.308 5.375 4.740 0.546 0.000 0.336 216 N C -0.369 175.114 175.510 -0.045 0.000 1.623 216 N CA -1.014 51.975 53.050 -0.101 0.000 0.759 216 N CB 0.717 39.116 38.487 -0.146 0.000 2.016 216 N HN 0.580 nan 8.380 nan 0.000 0.637 217 K N -0.643 119.634 120.400 -0.204 0.000 2.362 217 K HA -0.092 4.556 4.320 0.546 0.000 0.202 217 K C 1.525 178.009 176.600 -0.192 0.000 1.045 217 K CA 1.369 57.410 56.287 -0.410 0.000 0.936 217 K CB -0.537 31.444 32.500 -0.865 0.000 0.747 217 K HN 0.549 nan 8.250 nan 0.000 0.467 218 A N 1.253 124.098 122.820 0.041 0.000 2.024 218 A HA -0.147 4.501 4.320 0.546 0.000 0.220 218 A C 2.330 180.050 177.584 0.227 0.000 1.164 218 A CA 1.727 53.911 52.037 0.246 0.000 0.643 218 A CB -0.784 18.335 19.000 0.199 0.000 0.806 218 A HN 0.249 nan 8.150 nan 0.000 0.451 219 V N -2.265 117.695 119.914 0.077 0.000 2.626 219 V HA -0.189 4.259 4.120 0.546 0.000 0.252 219 V C 1.685 177.858 176.094 0.132 0.000 1.067 219 V CA 2.345 64.673 62.300 0.048 0.000 1.081 219 V CB -0.755 30.961 31.823 -0.178 0.000 0.686 219 V HN 0.375 nan 8.190 nan 0.000 0.468 220 D N -0.088 120.288 120.400 -0.039 0.000 2.144 220 D HA -0.111 4.856 4.640 0.546 0.000 0.200 220 D C 1.813 178.168 176.300 0.092 0.000 0.978 220 D CA 1.712 55.610 54.000 -0.171 0.000 0.833 220 D CB -0.306 40.008 40.800 -0.810 0.000 0.961 220 D HN 0.730 nan 8.370 nan 0.000 0.470 221 W N 0.422 121.927 121.300 0.343 0.000 2.436 221 W HA -0.076 4.911 4.660 0.546 0.000 0.284 221 W C 2.347 179.091 176.519 0.375 0.000 1.225 221 W CA -0.253 57.329 57.345 0.395 0.000 1.271 221 W CB -0.321 29.337 29.460 0.330 0.000 1.114 221 W HN 0.082 nan 8.180 nan 0.000 0.559 222 W N 1.385 122.918 121.300 0.389 0.000 2.381 222 W HA -0.157 4.830 4.660 0.544 0.000 0.301 222 W C 1.994 178.695 176.519 0.303 0.000 1.205 222 W CA 2.201 59.718 57.345 0.287 0.000 1.285 222 W CB -0.902 28.664 29.460 0.177 0.000 1.133 222 W HN -0.101 nan 8.180 nan 0.000 0.521 223 A N 1.226 124.413 122.820 0.611 0.000 1.933 223 A HA -0.223 4.425 4.320 0.546 0.000 0.218 223 A C 2.000 179.897 177.584 0.521 0.000 1.175 223 A CA 1.831 54.239 52.037 0.618 0.000 0.628 223 A CB -1.178 18.174 19.000 0.586 0.000 0.814 223 A HN 0.345 nan 8.150 nan 0.000 0.444 224 L N 0.208 121.727 121.223 0.493 0.000 2.083 224 L HA -0.029 4.639 4.340 0.546 0.000 0.209 224 L C 2.318 179.366 176.870 0.297 0.000 1.083 224 L CA 2.280 57.378 54.840 0.430 0.000 0.752 224 L CB -1.079 41.307 42.059 0.546 0.000 0.899 224 L HN 0.282 nan 8.230 nan 0.000 0.433 225 G N -0.977 107.934 108.800 0.186 0.000 2.418 225 G HA2 -0.202 4.086 3.960 0.546 0.000 0.217 225 G HA3 -0.202 4.086 3.960 0.546 0.000 0.217 225 G C 1.492 176.390 174.900 -0.004 0.000 1.158 225 G CA 1.151 46.257 45.100 0.010 0.000 0.771 225 G HN 0.348 nan 8.290 nan 0.000 0.545 226 V N 0.793 120.682 119.914 -0.042 0.000 2.295 226 V HA -0.140 4.308 4.120 0.546 0.000 0.246 226 V C 2.669 178.843 176.094 0.134 0.000 1.049 226 V CA 1.631 63.873 62.300 -0.097 0.000 1.024 226 V CB -0.610 31.000 31.823 -0.354 0.000 0.648 226 V HN 0.345 nan 8.190 nan 0.000 0.447 227 L N 0.007 121.476 121.223 0.410 0.000 2.012 227 L HA -0.158 4.510 4.340 0.546 0.000 0.210 227 L C 2.223 179.262 176.870 0.282 0.000 1.073 227 L CA 1.949 57.070 54.840 0.468 0.000 0.748 227 L CB -0.473 41.842 42.059 0.425 0.000 0.891 227 L HN 0.204 nan 8.230 nan 0.000 0.431 228 I N -1.713 118.985 120.570 0.213 0.000 2.163 228 I HA -0.351 4.147 4.170 0.546 0.000 0.243 228 I C 2.391 178.544 176.117 0.061 0.000 1.085 228 I CA 1.723 63.085 61.300 0.103 0.000 1.347 228 I CB -0.501 37.478 38.000 -0.035 0.000 1.044 228 I HN 0.364 nan 8.210 nan 0.000 0.408 229 Y N 1.610 121.902 120.300 -0.014 0.000 2.097 229 Y HA -0.324 4.552 4.550 0.543 0.000 0.282 229 Y C 2.599 178.515 175.900 0.028 0.000 1.152 229 Y CA 2.176 60.311 58.100 0.059 0.000 1.136 229 Y CB -0.382 38.078 38.460 0.000 0.000 0.975 229 Y HN 0.181 nan 8.280 nan 0.000 0.498 230 E N -0.421 119.962 120.200 0.306 0.000 2.077 230 E HA -0.240 4.437 4.350 0.546 0.000 0.193 230 E C 2.179 178.768 176.600 -0.020 0.000 0.989 230 E CA 1.629 58.120 56.400 0.152 0.000 0.800 230 E CB -0.205 29.609 29.700 0.190 0.000 0.746 230 E HN 0.554 nan 8.360 nan 0.000 0.452 231 M N -0.019 119.593 119.600 0.019 0.000 2.086 231 M HA -0.140 4.667 4.480 0.546 0.000 0.261 231 M C 2.437 178.667 176.300 -0.117 0.000 1.067 231 M CA 1.611 56.864 55.300 -0.079 0.000 1.116 231 M CB -0.137 32.597 32.600 0.223 0.000 1.348 231 M HN 0.203 nan 8.290 nan 0.000 0.407 232 A N -0.248 122.538 122.820 -0.056 0.000 1.970 232 A HA 0.165 4.812 4.320 0.546 0.000 0.216 232 A C 2.238 179.879 177.584 0.095 0.000 1.170 232 A CA 1.512 53.506 52.037 -0.072 0.000 0.645 232 A CB -0.549 18.198 19.000 -0.421 0.000 0.816 232 A HN 0.479 nan 8.150 nan 0.000 0.447 233 A N -2.280 120.528 122.820 -0.019 0.000 1.997 233 A HA 0.421 5.069 4.320 0.546 0.000 0.212 233 A C 1.954 179.281 177.584 -0.429 0.000 1.178 233 A CA 1.429 53.285 52.037 -0.301 0.000 0.698 233 A CB -0.475 17.902 19.000 -1.038 0.000 0.842 233 A HN 1.739 nan 8.150 nan 0.000 0.458 234 G N -2.493 106.104 108.800 -0.339 0.000 2.213 234 G HA2 -0.220 4.068 3.960 0.546 0.000 0.226 234 G HA3 -0.220 4.068 3.960 0.546 0.000 0.226 234 G C 0.111 174.935 174.900 -0.127 0.000 0.992 234 G CA 0.486 45.449 45.100 -0.230 0.000 0.632 234 G HN 1.474 nan 8.290 nan 0.000 0.511 235 Y N -1.276 119.001 120.300 -0.040 0.000 2.597 235 Y HA 0.825 5.704 4.550 0.548 0.000 0.340 235 Y C -2.813 173.153 175.900 0.110 0.000 1.097 235 Y CA -2.664 55.390 58.100 -0.077 0.000 1.037 235 Y CB 0.887 39.192 38.460 -0.258 0.000 1.305 235 Y HN 0.080 nan 8.280 nan 0.000 0.463 236 P HA 0.161 nan 4.420 nan 0.000 0.276 236 P C -2.250 175.049 177.300 -0.002 0.000 1.252 236 P CA -1.682 61.496 63.100 0.131 0.000 0.802 236 P CB 1.452 33.206 31.700 0.091 0.000 1.035 237 P HA -0.019 nan 4.420 nan 0.000 0.223 237 P C -0.320 176.322 177.300 -1.096 0.000 1.151 237 P CA 1.280 63.479 63.100 -1.501 0.000 0.787 237 P CB 0.056 30.496 31.700 -2.101 0.000 0.788 238 F N 1.067 120.946 119.950 -0.119 0.000 2.659 238 F HA 0.428 5.281 4.527 0.544 0.000 0.342 238 F C -0.084 175.760 175.800 0.074 0.000 1.168 238 F CA -1.339 56.620 58.000 -0.067 0.000 1.003 238 F CB 1.043 40.020 39.000 -0.039 0.000 1.267 238 F HN -0.218 nan 8.300 nan 0.000 0.463 239 F N 0.994 120.987 119.950 0.072 0.000 2.613 239 F HA 1.028 5.883 4.527 0.546 0.000 0.314 239 F C -0.713 175.093 175.800 0.011 0.000 1.075 239 F CA -1.365 56.662 58.000 0.045 0.000 0.945 239 F CB 1.619 40.641 39.000 0.037 0.000 1.310 239 F HN 0.618 nan 8.300 nan 0.000 0.467 240 A N 1.388 124.325 122.820 0.195 0.000 2.467 240 A HA 0.442 5.090 4.320 0.546 0.000 0.301 240 A C -0.668 176.976 177.584 0.099 0.000 1.126 240 A CA -0.504 51.571 52.037 0.064 0.000 0.632 240 A CB 0.458 19.430 19.000 -0.046 0.000 1.331 240 A HN 0.701 nan 8.150 nan 0.000 0.482 241 D N 0.110 120.536 120.400 0.044 0.000 2.289 241 D HA 0.087 5.055 4.640 0.546 0.000 0.207 241 D C -0.170 176.133 176.300 0.005 0.000 0.966 241 D CA 1.252 55.273 54.000 0.036 0.000 0.868 241 D CB 0.346 41.160 40.800 0.024 0.000 0.943 241 D HN 0.354 nan 8.370 nan 0.000 0.514 242 Q N -0.693 119.090 119.800 -0.029 0.000 2.372 242 Q HA 0.273 4.941 4.340 0.546 0.000 0.273 242 Q C -1.955 173.953 176.000 -0.153 0.000 1.078 242 Q CA -1.943 53.821 55.803 -0.065 0.000 0.806 242 Q CB 2.156 30.862 28.738 -0.054 0.000 1.332 242 Q HN -0.195 nan 8.270 nan 0.000 0.435 243 P HA -0.172 nan 4.420 nan 0.000 0.216 243 P C 1.397 178.184 177.300 -0.856 0.000 1.154 243 P CA 1.192 63.958 63.100 -0.557 0.000 0.865 243 P CB 0.223 31.678 31.700 -0.408 0.000 0.789 244 I N -0.646 119.689 120.570 -0.393 0.000 2.264 244 I HA -0.357 4.140 4.170 0.546 0.000 0.248 244 I C 1.904 177.940 176.117 -0.135 0.000 1.111 244 I CA 1.818 63.022 61.300 -0.160 0.000 1.382 244 I CB -0.216 37.773 38.000 -0.018 0.000 1.060 244 I HN -0.001 nan 8.210 nan 0.000 0.418 245 Q N 0.528 120.241 119.800 -0.145 0.000 2.167 245 Q HA -0.143 4.525 4.340 0.546 0.000 0.202 245 Q C 2.215 178.152 176.000 -0.104 0.000 0.970 245 Q CA 1.675 57.421 55.803 -0.095 0.000 0.855 245 Q CB -0.080 28.610 28.738 -0.080 0.000 0.911 245 Q HN 0.583 nan 8.270 nan 0.000 0.438 246 I N -0.344 120.118 120.570 -0.180 0.000 2.252 246 I HA -0.269 4.229 4.170 0.546 0.000 0.245 246 I C 1.764 177.853 176.117 -0.047 0.000 1.102 246 I CA 1.279 62.510 61.300 -0.114 0.000 1.385 246 I CB -0.293 37.614 38.000 -0.155 0.000 1.064 246 I HN 0.244 nan 8.210 nan 0.000 0.414 247 Y N 1.111 121.376 120.300 -0.058 0.000 2.224 247 Y HA -0.244 4.632 4.550 0.545 0.000 0.289 247 Y C 2.586 178.409 175.900 -0.127 0.000 1.146 247 Y CA 0.693 58.729 58.100 -0.107 0.000 1.182 247 Y CB -0.328 38.085 38.460 -0.079 0.000 0.983 247 Y HN 0.222 nan 8.280 nan 0.000 0.524 248 E N 0.692 120.926 120.200 0.057 0.000 2.077 248 E HA -0.195 4.483 4.350 0.546 0.000 0.193 248 E C 1.974 178.555 176.600 -0.032 0.000 0.989 248 E CA 1.189 57.590 56.400 0.002 0.000 0.800 248 E CB -0.141 29.555 29.700 -0.006 0.000 0.746 248 E HN 0.493 nan 8.360 nan 0.000 0.452 249 K N 0.578 120.959 120.400 -0.032 0.000 2.057 249 K HA -0.094 4.553 4.320 0.546 0.000 0.206 249 K C 2.213 178.720 176.600 -0.154 0.000 1.050 249 K CA 0.962 57.250 56.287 0.003 0.000 0.935 249 K CB -0.120 32.448 32.500 0.114 0.000 0.715 249 K HN 0.113 nan 8.250 nan 0.000 0.439 250 I N 1.242 121.551 120.570 -0.434 0.000 2.127 250 I HA -0.286 4.211 4.170 0.546 0.000 0.241 250 I C 2.466 178.342 176.117 -0.400 0.000 1.075 250 I CA 1.376 62.170 61.300 -0.842 0.000 1.334 250 I CB -0.573 37.083 38.000 -0.573 0.000 1.040 250 I HN 0.036 nan 8.210 nan 0.000 0.405 251 V N -1.015 118.757 119.914 -0.237 0.000 2.427 251 V HA -0.208 4.240 4.120 0.546 0.000 0.248 251 V C 2.563 178.609 176.094 -0.079 0.000 1.051 251 V CA 1.926 64.129 62.300 -0.161 0.000 1.048 251 V CB -1.269 30.480 31.823 -0.122 0.000 0.666 251 V HN 0.554 nan 8.190 nan 0.000 0.456 252 S N 0.923 116.593 115.700 -0.050 0.000 2.419 252 S HA 0.074 4.871 4.470 0.546 0.000 0.233 252 S C 2.114 176.741 174.600 0.045 0.000 1.016 252 S CA 1.797 59.997 58.200 -0.000 0.000 0.974 252 S CB -0.662 62.544 63.200 0.010 0.000 0.786 252 S HN 1.876 nan 8.310 nan 0.000 0.492 253 G N 1.254 110.097 108.800 0.072 0.000 2.328 253 G HA2 -0.355 3.933 3.960 0.546 0.000 0.256 253 G HA3 -0.355 3.933 3.960 0.546 0.000 0.256 253 G C 0.120 175.164 174.900 0.240 0.000 1.014 253 G CA 0.544 45.762 45.100 0.196 0.000 0.620 253 G HN 0.669 nan 8.290 nan 0.000 0.530 254 K N 0.609 121.099 120.400 0.151 0.000 2.466 254 K HA 0.382 5.029 4.320 0.546 0.000 0.278 254 K C -0.026 176.595 176.600 0.035 0.000 1.048 254 K CA 0.357 56.690 56.287 0.077 0.000 1.088 254 K CB 1.090 33.610 32.500 0.033 0.000 0.884 254 K HN 0.177 nan 8.250 nan 0.000 0.478 255 V N 4.266 124.104 119.914 -0.126 0.000 2.656 255 V HA 0.394 4.841 4.120 0.546 0.000 0.307 255 V C -0.242 175.502 176.094 -0.582 0.000 1.051 255 V CA -0.971 61.068 62.300 -0.434 0.000 0.893 255 V CB 1.902 33.374 31.823 -0.586 0.000 0.999 255 V HN 0.688 nan 8.190 nan 0.000 0.426 256 R N 3.091 123.240 120.500 -0.586 0.000 2.494 256 R HA 0.691 5.359 4.340 0.546 0.000 0.305 256 R C -1.554 174.430 176.300 -0.526 0.000 0.959 256 R CA -0.391 55.439 56.100 -0.450 0.000 0.864 256 R CB 1.980 32.154 30.300 -0.210 0.000 1.159 256 R HN 0.565 nan 8.270 nan 0.000 0.446 257 F N 2.073 121.938 119.950 -0.141 0.000 2.458 257 F HA 0.448 5.301 4.527 0.544 0.000 0.330 257 F C -1.649 173.806 175.800 -0.574 0.000 1.082 257 F CA -2.756 54.978 58.000 -0.443 0.000 0.995 257 F CB 0.613 39.373 39.000 -0.400 0.000 1.170 257 F HN 0.249 nan 8.300 nan 0.000 0.478 258 P HA 0.040 nan 4.420 nan 0.000 0.268 258 P C 0.565 177.591 177.300 -0.458 0.000 1.208 258 P CA 0.028 62.728 63.100 -0.666 0.000 0.777 258 P CB 0.707 31.730 31.700 -1.128 0.000 0.875 259 S N 0.951 116.519 115.700 -0.221 0.000 2.442 259 S HA -0.216 4.581 4.470 0.546 0.000 0.236 259 S C 1.392 175.989 174.600 -0.005 0.000 1.007 259 S CA 1.352 59.510 58.200 -0.071 0.000 0.965 259 S CB -1.242 61.957 63.200 -0.002 0.000 0.773 259 S HN 0.697 nan 8.310 nan 0.000 0.504 260 H N -1.123 117.996 119.070 0.080 0.000 2.539 260 H HA 0.411 5.294 4.556 0.545 0.000 0.267 260 H C -0.233 175.228 175.328 0.222 0.000 0.982 260 H CA -0.769 55.352 56.048 0.123 0.000 1.146 260 H CB -0.691 29.132 29.762 0.102 0.000 1.382 260 H HN 0.277 nan 8.280 nan 0.000 0.577 261 F N 2.900 122.724 119.950 -0.210 0.000 2.504 261 F HA 0.177 5.033 4.527 0.548 0.000 0.369 261 F C 0.988 176.730 175.800 -0.096 0.000 1.082 261 F CA -0.935 56.969 58.000 -0.161 0.000 1.216 261 F CB 0.505 39.334 39.000 -0.286 0.000 1.108 261 F HN 0.308 nan 8.300 nan 0.000 0.554 262 S N 1.718 117.443 115.700 0.041 0.000 2.589 262 S HA 0.074 4.871 4.470 0.546 0.000 0.265 262 S C 1.270 175.857 174.600 -0.022 0.000 1.342 262 S CA -0.273 57.946 58.200 0.032 0.000 1.005 262 S CB 0.894 64.136 63.200 0.070 0.000 0.909 262 S HN 0.565 nan 8.310 nan 0.000 0.555 263 S N 1.045 116.742 115.700 -0.006 0.000 2.368 263 S HA -0.109 4.689 4.470 0.546 0.000 0.225 263 S C 1.362 175.941 174.600 -0.036 0.000 1.030 263 S CA 1.458 59.638 58.200 -0.034 0.000 0.999 263 S CB -0.689 62.507 63.200 -0.007 0.000 0.844 263 S HN 0.796 nan 8.310 nan 0.000 0.459 264 D N 1.151 121.579 120.400 0.047 0.000 2.117 264 D HA -0.053 4.914 4.640 0.546 0.000 0.197 264 D C 1.860 178.150 176.300 -0.018 0.000 0.987 264 D CA 0.523 54.617 54.000 0.156 0.000 0.829 264 D CB -0.429 40.554 40.800 0.304 0.000 0.961 264 D HN 0.220 nan 8.370 nan 0.000 0.460 265 L N 1.159 122.234 121.223 -0.247 0.000 2.056 265 L HA -0.117 4.551 4.340 0.546 0.000 0.207 265 L C 1.785 178.272 176.870 -0.639 0.000 1.078 265 L CA 1.775 56.113 54.840 -0.836 0.000 0.749 265 L CB -0.324 41.197 42.059 -0.898 0.000 0.901 265 L HN -0.148 nan 8.230 nan 0.000 0.433 266 K N -0.550 119.547 120.400 -0.505 0.000 2.097 266 K HA -0.203 4.445 4.320 0.546 0.000 0.206 266 K C 1.851 178.122 176.600 -0.548 0.000 1.049 266 K CA 1.634 57.454 56.287 -0.778 0.000 0.933 266 K CB -0.313 31.751 32.500 -0.726 0.000 0.717 266 K HN 0.448 nan 8.250 nan 0.000 0.442 267 D N 0.689 120.912 120.400 -0.296 0.000 2.117 267 D HA -0.161 4.807 4.640 0.546 0.000 0.198 267 D C 1.819 177.988 176.300 -0.219 0.000 0.982 267 D CA 0.591 54.502 54.000 -0.148 0.000 0.828 267 D CB 0.068 40.889 40.800 0.034 0.000 0.967 267 D HN 0.016 nan 8.370 nan 0.000 0.464 268 L N 0.351 121.342 121.223 -0.387 0.000 2.017 268 L HA -0.067 4.600 4.340 0.546 0.000 0.208 268 L C 2.026 178.625 176.870 -0.451 0.000 1.073 268 L CA 1.595 56.027 54.840 -0.680 0.000 0.745 268 L CB -0.680 40.821 42.059 -0.930 0.000 0.894 268 L HN 0.212 nan 8.230 nan 0.000 0.432 269 L N -0.756 120.248 121.223 -0.365 0.000 2.083 269 L HA -0.188 4.480 4.340 0.546 0.000 0.209 269 L C 2.773 179.610 176.870 -0.055 0.000 1.083 269 L CA 1.239 55.989 54.840 -0.151 0.000 0.752 269 L CB -0.558 41.535 42.059 0.057 0.000 0.899 269 L HN 0.278 nan 8.230 nan 0.000 0.433 270 R N 0.058 120.521 120.500 -0.062 0.000 2.115 270 R HA -0.123 4.545 4.340 0.546 0.000 0.230 270 R C 1.798 178.053 176.300 -0.075 0.000 1.111 270 R CA 1.506 57.617 56.100 0.020 0.000 0.976 270 R CB -0.434 29.877 30.300 0.019 0.000 0.870 270 R HN 0.542 nan 8.270 nan 0.000 0.445 271 N N 0.101 118.652 118.700 -0.250 0.000 2.409 271 N HA -0.006 5.061 4.740 0.546 0.000 0.179 271 N C 1.571 176.971 175.510 -0.184 0.000 1.032 271 N CA 0.366 53.181 53.050 -0.392 0.000 0.898 271 N CB 0.215 37.959 38.487 -1.238 0.000 0.971 271 N HN 0.120 nan 8.380 nan 0.000 0.441 272 L N 0.204 121.345 121.223 -0.137 0.000 2.200 272 L HA 0.111 4.779 4.340 0.546 0.000 0.200 272 L C 0.803 177.645 176.870 -0.047 0.000 1.072 272 L CA 0.461 55.308 54.840 0.011 0.000 0.787 272 L CB 0.053 42.121 42.059 0.015 0.000 0.957 272 L HN 0.120 nan 8.230 nan 0.000 0.459 273 L N 1.281 122.371 121.223 -0.223 0.000 2.955 273 L HA 0.093 4.760 4.340 0.546 0.000 0.238 273 L C 0.047 176.887 176.870 -0.051 0.000 1.359 273 L CA -0.259 54.230 54.840 -0.585 0.000 1.214 273 L CB -0.419 41.322 42.059 -0.529 0.000 1.600 273 L HN 0.186 nan 8.230 nan 0.000 0.442 274 Q N -0.083 119.846 119.800 0.215 0.000 2.331 274 Q HA 0.165 4.833 4.340 0.546 0.000 0.257 274 Q C 0.574 176.842 176.000 0.448 0.000 0.957 274 Q CA -0.078 55.903 55.803 0.296 0.000 0.923 274 Q CB 1.806 30.668 28.738 0.207 0.000 1.212 274 Q HN 0.174 nan 8.270 nan 0.000 0.443 275 V N 2.845 122.979 119.914 0.368 0.000 2.515 275 V HA -0.135 4.313 4.120 0.546 0.000 0.250 275 V C 0.514 176.687 176.094 0.131 0.000 1.058 275 V CA 1.680 64.113 62.300 0.221 0.000 1.064 275 V CB -0.535 31.366 31.823 0.130 0.000 0.675 275 V HN 0.844 nan 8.190 nan 0.000 0.461 276 D N -0.101 120.382 120.400 0.139 0.000 2.336 276 D HA 0.140 5.107 4.640 0.546 0.000 0.249 276 D C 1.087 177.459 176.300 0.120 0.000 1.213 276 D CA 0.099 54.161 54.000 0.104 0.000 0.870 276 D CB 0.647 41.504 40.800 0.095 0.000 1.076 276 D HN 0.146 nan 8.370 nan 0.000 0.483 277 L N 2.757 124.037 121.223 0.094 0.000 2.261 277 L HA -0.128 4.540 4.340 0.546 0.000 0.216 277 L C 2.268 179.195 176.870 0.095 0.000 1.114 277 L CA 1.425 56.325 54.840 0.100 0.000 0.777 277 L CB -0.649 41.449 42.059 0.065 0.000 0.910 277 L HN 0.585 nan 8.230 nan 0.000 0.440 278 T N -4.443 110.160 114.554 0.081 0.000 3.148 278 T HA -0.008 4.670 4.350 0.546 0.000 0.253 278 T C 1.413 176.169 174.700 0.092 0.000 1.134 278 T CA 0.396 62.538 62.100 0.071 0.000 1.051 278 T CB 0.074 68.974 68.868 0.054 0.000 0.959 278 T HN 0.315 nan 8.240 nan 0.000 0.525 279 K N -0.232 120.245 120.400 0.127 0.000 2.491 279 K HA 0.254 4.902 4.320 0.546 0.000 0.211 279 K C 0.701 177.449 176.600 0.247 0.000 1.210 279 K CA -0.462 55.927 56.287 0.169 0.000 1.003 279 K CB 0.849 33.439 32.500 0.149 0.000 1.009 279 K HN 0.136 nan 8.250 nan 0.000 0.577 280 R N 1.646 122.285 120.500 0.231 0.000 2.370 280 R HA 0.068 4.736 4.340 0.546 0.000 0.309 280 R C -0.696 175.802 176.300 0.330 0.000 1.059 280 R CA -0.274 55.998 56.100 0.286 0.000 0.981 280 R CB 0.159 30.635 30.300 0.293 0.000 0.972 280 R HN -0.224 nan 8.270 nan 0.000 0.437 281 F N 2.908 122.883 119.950 0.042 0.000 2.602 281 F HA 0.110 4.962 4.527 0.543 0.000 0.367 281 F C 1.793 177.459 175.800 -0.222 0.000 1.126 281 F CA 1.559 59.522 58.000 -0.061 0.000 1.321 281 F CB 0.877 39.850 39.000 -0.045 0.000 1.094 281 F HN 0.881 nan 8.300 nan 0.000 0.594 282 G N 2.488 111.076 108.800 -0.354 0.000 2.284 282 G HA2 -0.372 3.916 3.960 0.546 0.000 0.230 282 G HA3 -0.372 3.916 3.960 0.546 0.000 0.230 282 G C 1.013 175.756 174.900 -0.260 0.000 1.021 282 G CA 0.438 45.018 45.100 -0.867 0.000 0.619 282 G HN 0.652 nan 8.290 nan 0.000 0.510 283 N N 0.063 118.742 118.700 -0.035 0.000 2.205 283 N HA 0.377 5.445 4.740 0.546 0.000 0.201 283 N C 1.083 176.600 175.510 0.012 0.000 1.128 283 N CA -0.031 53.058 53.050 0.065 0.000 0.867 283 N CB 0.049 38.621 38.487 0.142 0.000 0.996 283 N HN 0.546 nan 8.380 nan 0.000 0.503 284 L N -0.213 120.981 121.223 -0.048 0.000 2.490 284 L HA 0.338 5.006 4.340 0.546 0.000 0.245 284 L C 2.085 178.912 176.870 -0.072 0.000 1.185 284 L CA -0.262 54.542 54.840 -0.059 0.000 0.813 284 L CB 0.130 42.123 42.059 -0.110 0.000 1.233 284 L HN -0.006 nan 8.230 nan 0.000 0.489 285 K N 0.178 120.540 120.400 -0.063 0.000 2.147 285 K HA -0.152 4.495 4.320 0.546 0.000 0.205 285 K C 1.504 178.058 176.600 -0.078 0.000 1.049 285 K CA 1.849 58.102 56.287 -0.056 0.000 0.936 285 K CB -1.992 30.483 32.500 -0.043 0.000 0.722 285 K HN 0.821 nan 8.250 nan 0.000 0.446 286 N N 0.368 118.997 118.700 -0.119 0.000 2.449 286 N HA 0.371 5.439 4.740 0.546 0.000 0.191 286 N C 1.794 177.207 175.510 -0.162 0.000 1.161 286 N CA 1.147 54.113 53.050 -0.140 0.000 0.863 286 N CB -0.669 37.711 38.487 -0.178 0.000 0.980 286 N HN 1.095 nan 8.380 nan 0.000 0.458 287 G N -0.393 108.320 108.800 -0.146 0.000 2.614 287 G HA2 -0.304 3.984 3.960 0.546 0.000 0.303 287 G HA3 -0.304 3.984 3.960 0.546 0.000 0.303 287 G C 1.295 176.044 174.900 -0.251 0.000 1.270 287 G CA 1.231 46.246 45.100 -0.140 0.000 0.988 287 G HN 1.189 nan 8.290 nan 0.000 0.551 288 V N 1.640 121.425 119.914 -0.215 0.000 2.809 288 V HA -0.062 4.385 4.120 0.546 0.000 0.256 288 V C 2.500 178.400 176.094 -0.323 0.000 1.080 288 V CA 2.541 64.642 62.300 -0.332 0.000 1.102 288 V CB -0.641 31.092 31.823 -0.150 0.000 0.705 288 V HN 0.626 nan 8.190 nan 0.000 0.475 289 N N 0.641 119.190 118.700 -0.251 0.000 2.364 289 N HA -0.155 4.913 4.740 0.546 0.000 0.183 289 N C 1.346 176.736 175.510 -0.200 0.000 1.022 289 N CA 1.587 54.504 53.050 -0.222 0.000 0.883 289 N CB -0.326 38.063 38.487 -0.163 0.000 0.965 289 N HN 0.536 nan 8.380 nan 0.000 0.438 290 D N 0.745 120.965 120.400 -0.300 0.000 2.218 290 D HA -0.031 4.937 4.640 0.546 0.000 0.204 290 D C 1.978 178.209 176.300 -0.116 0.000 0.976 290 D CA 0.522 54.258 54.000 -0.441 0.000 0.853 290 D CB 0.084 40.288 40.800 -0.993 0.000 0.939 290 D HN 0.369 nan 8.370 nan 0.000 0.481 291 I N 0.178 120.724 120.570 -0.041 0.000 2.429 291 I HA -0.099 4.399 4.170 0.546 0.000 0.247 291 I C 2.017 178.292 176.117 0.262 0.000 1.099 291 I CA 0.485 61.926 61.300 0.235 0.000 1.422 291 I CB 0.029 38.046 38.000 0.028 0.000 1.112 291 I HN -0.172 nan 8.210 nan 0.000 0.430 292 K N 0.929 121.263 120.400 -0.110 0.000 2.280 292 K HA -0.072 4.575 4.320 0.546 0.000 0.202 292 K C 1.113 177.839 176.600 0.211 0.000 1.047 292 K CA 0.977 57.114 56.287 -0.250 0.000 0.942 292 K CB -0.136 31.800 32.500 -0.940 0.000 0.739 292 K HN 0.279 nan 8.250 nan 0.000 0.457 293 N N 0.134 118.940 118.700 0.177 0.000 2.280 293 N HA -0.060 5.008 4.740 0.546 0.000 0.192 293 N C -0.002 175.689 175.510 0.301 0.000 1.109 293 N CA 0.149 53.326 53.050 0.213 0.000 0.855 293 N CB 0.085 38.623 38.487 0.084 0.000 0.974 293 N HN 0.241 nan 8.380 nan 0.000 0.482 294 H N 1.985 121.275 119.070 0.366 0.000 2.771 294 H HA 0.062 4.947 4.556 0.547 0.000 0.364 294 H C 0.985 176.518 175.328 0.342 0.000 1.133 294 H CA 0.375 56.654 56.048 0.385 0.000 1.423 294 H CB 1.192 31.251 29.762 0.495 0.000 1.425 294 H HN -0.210 nan 8.280 nan 0.000 0.606 295 K N 3.039 123.424 120.400 -0.026 0.000 2.074 295 K HA -0.220 4.428 4.320 0.546 0.000 0.209 295 K C 2.021 178.799 176.600 0.297 0.000 1.048 295 K CA 1.149 57.503 56.287 0.111 0.000 0.926 295 K CB -0.655 31.819 32.500 -0.044 0.000 0.713 295 K HN 0.682 nan 8.250 nan 0.000 0.444 296 W N 0.452 121.949 121.300 0.328 0.000 2.387 296 W HA -0.164 4.819 4.660 0.538 0.000 0.272 296 W C 0.933 177.343 176.519 -0.182 0.000 1.224 296 W CA 1.146 58.463 57.345 -0.046 0.000 1.210 296 W CB -0.138 29.142 29.460 -0.301 0.000 1.125 296 W HN -0.051 nan 8.180 nan 0.000 0.572 297 F N -0.409 119.698 119.950 0.261 0.000 2.641 297 F HA 0.328 5.182 4.527 0.546 0.000 0.302 297 F C 2.025 177.844 175.800 0.032 0.000 1.098 297 F CA 0.224 58.276 58.000 0.086 0.000 1.318 297 F CB -1.014 38.233 39.000 0.411 0.000 1.035 297 F HN -0.091 nan 8.300 nan 0.000 0.551 298 A N 0.191 123.111 122.820 0.166 0.000 1.903 298 A HA -0.281 4.366 4.320 0.546 0.000 0.219 298 A C 2.320 179.915 177.584 0.019 0.000 1.191 298 A CA 2.582 54.680 52.037 0.101 0.000 0.638 298 A CB -1.303 17.727 19.000 0.049 0.000 0.823 298 A HN 0.376 nan 8.150 nan 0.000 0.451 299 T N -3.156 111.357 114.554 -0.068 0.000 3.148 299 T HA 0.131 4.809 4.350 0.546 0.000 0.253 299 T C 0.460 175.069 174.700 -0.151 0.000 1.134 299 T CA 0.802 62.837 62.100 -0.108 0.000 1.051 299 T CB -0.691 68.088 68.868 -0.150 0.000 0.959 299 T HN 0.217 nan 8.240 nan 0.000 0.525 300 T N 3.321 117.763 114.554 -0.187 0.000 2.749 300 T HA 0.264 4.942 4.350 0.546 0.000 0.295 300 T C -0.534 173.886 174.700 -0.467 0.000 0.936 300 T CA -0.482 61.374 62.100 -0.407 0.000 1.060 300 T CB 1.033 69.473 68.868 -0.713 0.000 0.904 300 T HN 0.212 nan 8.240 nan 0.000 0.500 301 D N 2.522 122.728 120.400 -0.323 0.000 2.479 301 D HA 0.174 5.142 4.640 0.546 0.000 0.218 301 D C 0.409 176.627 176.300 -0.138 0.000 1.131 301 D CA -0.910 52.998 54.000 -0.154 0.000 0.916 301 D CB 0.221 40.990 40.800 -0.051 0.000 1.022 301 D HN 0.578 nan 8.370 nan 0.000 0.515 302 W N 2.753 124.084 121.300 0.050 0.000 2.325 302 W HA -0.184 4.792 4.660 0.528 0.000 0.299 302 W C 1.827 178.400 176.519 0.090 0.000 1.215 302 W CA 0.082 57.464 57.345 0.061 0.000 1.244 302 W CB -0.355 29.122 29.460 0.027 0.000 1.140 302 W HN 0.419 nan 8.180 nan 0.000 0.523 303 I N 0.488 121.207 120.570 0.248 0.000 2.252 303 I HA -0.207 4.291 4.170 0.546 0.000 0.245 303 I C 2.571 178.792 176.117 0.174 0.000 1.102 303 I CA 1.674 63.074 61.300 0.168 0.000 1.385 303 I CB -1.482 36.570 38.000 0.088 0.000 1.064 303 I HN -0.021 nan 8.210 nan 0.000 0.414 304 A N 0.714 123.608 122.820 0.124 0.000 1.902 304 A HA -0.150 4.498 4.320 0.546 0.000 0.217 304 A C 2.301 179.978 177.584 0.156 0.000 1.181 304 A CA 1.381 53.480 52.037 0.104 0.000 0.623 304 A CB -0.686 18.352 19.000 0.063 0.000 0.818 304 A HN 0.285 nan 8.150 nan 0.000 0.443 305 I N -1.445 119.237 120.570 0.187 0.000 2.142 305 I HA -0.244 4.253 4.170 0.546 0.000 0.240 305 I C 2.433 178.774 176.117 0.373 0.000 1.078 305 I CA 1.856 63.322 61.300 0.277 0.000 1.343 305 I CB -1.568 36.538 38.000 0.177 0.000 1.046 305 I HN 0.601 nan 8.210 nan 0.000 0.405 306 Y N 2.034 122.467 120.300 0.221 0.000 2.151 306 Y HA -0.275 4.612 4.550 0.562 0.000 0.284 306 Y C 2.585 178.393 175.900 -0.154 0.000 1.166 306 Y CA 1.849 59.961 58.100 0.020 0.000 1.163 306 Y CB -0.346 38.063 38.460 -0.084 0.000 0.974 306 Y HN 0.271 nan 8.280 nan 0.000 0.511 307 Q N 0.259 120.028 119.800 -0.053 0.000 2.472 307 Q HA -0.007 4.661 4.340 0.546 0.000 0.208 307 Q C 0.052 175.923 176.000 -0.215 0.000 0.958 307 Q CA 0.583 56.284 55.803 -0.170 0.000 0.932 307 Q CB 0.067 28.807 28.738 0.004 0.000 1.007 307 Q HN 0.456 nan 8.270 nan 0.000 0.508 308 R N -1.801 118.591 120.500 -0.180 0.000 3.531 308 R HA -0.222 4.446 4.340 0.546 0.000 0.280 308 R C 0.918 177.194 176.300 -0.041 0.000 1.130 308 R CA 0.914 56.821 56.100 -0.322 0.000 0.757 308 R CB -2.275 27.624 30.300 -0.667 0.000 1.218 308 R HN 0.270 nan 8.270 nan 0.000 0.454 309 K N 0.081 120.522 120.400 0.070 0.000 2.367 309 K HA 0.264 4.911 4.320 0.546 0.000 0.194 309 K C 0.671 177.339 176.600 0.114 0.000 1.027 309 K CA 1.040 57.368 56.287 0.067 0.000 1.075 309 K CB 0.718 33.239 32.500 0.035 0.000 0.845 309 K HN 0.120 nan 8.250 nan 0.000 0.529 310 V N 2.153 122.205 119.914 0.230 0.000 2.607 310 V HA 0.493 4.941 4.120 0.546 0.000 0.289 310 V C 0.688 176.832 176.094 0.082 0.000 1.053 310 V CA -0.593 61.802 62.300 0.157 0.000 0.996 310 V CB 1.017 32.976 31.823 0.228 0.000 0.995 310 V HN 0.620 nan 8.190 nan 0.000 0.476 311 E N 2.775 122.910 120.200 -0.109 0.000 2.257 311 E HA 0.579 5.257 4.350 0.546 0.000 0.278 311 E C 0.352 176.637 176.600 -0.524 0.000 1.049 311 E CA -0.024 56.248 56.400 -0.214 0.000 0.876 311 E CB 0.763 30.344 29.700 -0.198 0.000 1.035 311 E HN 1.291 nan 8.360 nan 0.000 0.419 312 A N 4.192 126.670 122.820 -0.570 0.000 2.462 312 A HA 0.450 5.098 4.320 0.546 0.000 0.243 312 A C -1.237 175.876 177.584 -0.784 0.000 1.076 312 A CA -0.550 50.910 52.037 -0.961 0.000 0.773 312 A CB 0.170 18.845 19.000 -0.542 0.000 1.010 312 A HN 0.588 nan 8.150 nan 0.000 0.493 313 P HA 0.007 nan 4.420 nan 0.000 0.221 313 P C -0.210 176.785 177.300 -0.509 0.000 1.150 313 P CA 1.104 63.722 63.100 -0.803 0.000 0.800 313 P CB 0.126 31.084 31.700 -1.237 0.000 0.787 314 F N -0.289 119.319 119.950 -0.570 0.000 2.574 314 F HA 0.495 5.343 4.527 0.536 0.000 0.313 314 F C -1.568 174.099 175.800 -0.222 0.000 1.130 314 F CA -1.399 56.402 58.000 -0.332 0.000 0.936 314 F CB 1.258 40.104 39.000 -0.257 0.000 1.219 314 F HN -0.384 nan 8.300 nan 0.000 0.445 315 I N 8.299 128.329 120.570 -0.900 0.000 2.382 315 I HA 0.321 4.819 4.170 0.546 0.000 0.285 315 I C -2.050 173.462 176.117 -1.009 0.000 1.007 315 I CA -1.968 58.891 61.300 -0.736 0.000 1.142 315 I CB 1.684 39.458 38.000 -0.377 0.000 1.289 315 I HN 0.435 nan 8.210 nan 0.000 0.453 316 P HA 0.092 nan 4.420 nan 0.000 0.268 316 P C -0.426 176.737 177.300 -0.228 0.000 1.208 316 P CA -0.238 62.553 63.100 -0.515 0.000 0.777 316 P CB 0.508 32.102 31.700 -0.176 0.000 0.875 317 K N 0.108 120.467 120.400 -0.069 0.000 2.258 317 K HA 0.581 5.229 4.320 0.546 0.000 0.284 317 K C -0.282 176.334 176.600 0.028 0.000 1.051 317 K CA -0.313 55.965 56.287 -0.015 0.000 0.923 317 K CB -0.205 32.315 32.500 0.034 0.000 1.046 317 K HN 0.560 nan 8.250 nan 0.000 0.474 318 F N 1.262 121.222 119.950 0.016 0.000 2.532 318 F HA 0.613 5.467 4.527 0.546 0.000 0.365 318 F C 1.020 176.844 175.800 0.040 0.000 1.112 318 F CA -0.783 57.241 58.000 0.040 0.000 1.082 318 F CB 0.296 39.311 39.000 0.026 0.000 1.319 318 F HN 0.889 nan 8.300 nan 0.000 0.457 319 K N 1.725 122.157 120.400 0.053 0.000 2.878 319 K HA 0.530 5.177 4.320 0.546 0.000 0.242 319 K C 1.122 177.748 176.600 0.044 0.000 0.985 319 K CA 0.565 56.879 56.287 0.045 0.000 1.168 319 K CB -0.894 31.636 32.500 0.050 0.000 0.993 319 K HN 2.850 nan 8.250 nan 0.000 0.476 320 G N 0.208 109.035 108.800 0.044 0.000 2.479 320 G HA2 0.000 4.288 3.960 0.546 0.000 0.686 320 G HA3 0.000 4.288 3.960 0.546 0.000 0.686 320 G C -3.037 171.894 174.900 0.053 0.000 1.295 320 G CA -0.476 44.652 45.100 0.046 0.000 0.922 320 G HN 0.362 nan 8.290 nan 0.000 0.582 321 P HA 0.426 nan 4.420 nan 0.000 0.271 321 P C 1.104 178.353 177.300 -0.084 0.000 1.218 321 P CA 1.605 64.739 63.100 0.057 0.000 0.780 321 P CB 0.973 32.761 31.700 0.148 0.000 0.901 322 G N 1.344 109.939 108.800 -0.342 0.000 2.179 322 G HA2 -0.232 4.056 3.960 0.546 0.000 0.260 322 G HA3 -0.232 4.056 3.960 0.546 0.000 0.260 322 G C 0.155 174.954 174.900 -0.169 0.000 0.977 322 G CA 0.304 45.042 45.100 -0.602 0.000 0.641 322 G HN 0.734 nan 8.290 nan 0.000 0.533 323 D N 1.032 121.437 120.400 0.010 0.000 2.417 323 D HA 0.462 5.430 4.640 0.546 0.000 0.250 323 D C 1.597 178.016 176.300 0.200 0.000 1.166 323 D CA 1.001 55.057 54.000 0.093 0.000 0.881 323 D CB 0.786 41.651 40.800 0.109 0.000 1.164 323 D HN 0.414 nan 8.370 nan 0.000 0.467 324 T N -0.817 113.845 114.554 0.181 0.000 3.145 324 T HA 0.055 4.733 4.350 0.546 0.000 0.281 324 T C 1.511 176.415 174.700 0.340 0.000 1.003 324 T CA 0.212 62.483 62.100 0.284 0.000 0.901 324 T CB -0.394 68.546 68.868 0.120 0.000 1.112 324 T HN 0.250 nan 8.240 nan 0.000 0.535 325 S N 2.172 118.018 115.700 0.243 0.000 2.465 325 S HA -0.125 4.673 4.470 0.546 0.000 0.241 325 S C 1.512 176.234 174.600 0.205 0.000 1.000 325 S CA 0.631 58.946 58.200 0.193 0.000 0.964 325 S CB -0.668 62.616 63.200 0.139 0.000 0.763 325 S HN 0.518 nan 8.310 nan 0.000 0.512 326 N N 0.502 119.367 118.700 0.276 0.000 2.398 326 N HA 0.270 5.337 4.740 0.546 0.000 0.188 326 N C -0.982 174.479 175.510 -0.082 0.000 1.122 326 N CA 0.296 53.413 53.050 0.112 0.000 0.866 326 N CB 0.001 38.557 38.487 0.115 0.000 0.970 326 N HN 0.418 nan 8.380 nan 0.000 0.462 327 F N 0.424 120.456 119.950 0.136 0.000 2.546 327 F HA 0.309 5.158 4.527 0.537 0.000 0.320 327 F C 0.641 176.521 175.800 0.133 0.000 1.076 327 F CA -1.247 56.850 58.000 0.162 0.000 0.928 327 F CB 1.134 40.266 39.000 0.221 0.000 1.189 327 F HN -0.270 nan 8.300 nan 0.000 0.465 328 D N 0.885 121.463 120.400 0.296 0.000 2.363 328 D HA 0.104 5.071 4.640 0.546 0.000 0.240 328 D C -0.602 175.743 176.300 0.076 0.000 1.236 328 D CA 0.197 54.246 54.000 0.082 0.000 0.927 328 D CB 0.549 41.285 40.800 -0.107 0.000 1.150 328 D HN 0.332 nan 8.370 nan 0.000 0.458 329 D N -0.239 120.113 120.400 -0.081 0.000 2.225 329 D HA 0.296 5.264 4.640 0.546 0.000 0.249 329 D C -0.501 175.657 176.300 -0.236 0.000 1.052 329 D CA 0.030 54.017 54.000 -0.023 0.000 0.909 329 D CB 0.619 41.415 40.800 -0.008 0.000 1.186 329 D HN 0.208 nan 8.370 nan 0.000 0.431 330 Y N -0.451 119.876 120.300 0.046 0.000 2.536 330 Y HA 0.416 5.293 4.550 0.545 0.000 0.347 330 Y C 0.966 176.881 175.900 0.024 0.000 1.000 330 Y CA -0.993 57.127 58.100 0.034 0.000 1.051 330 Y CB 0.864 39.343 38.460 0.032 0.000 1.259 330 Y HN 0.334 nan 8.280 nan 0.000 0.468 331 E N 1.689 121.989 120.200 0.167 0.000 2.376 331 E HA 0.237 4.915 4.350 0.546 0.000 0.266 331 E C -0.512 176.150 176.600 0.104 0.000 1.009 331 E CA -0.532 55.929 56.400 0.101 0.000 0.902 331 E CB 0.217 29.962 29.700 0.074 0.000 0.972 331 E HN 0.460 nan 8.360 nan 0.000 0.439 332 E N 1.150 121.394 120.200 0.074 0.000 2.283 332 E HA 0.435 5.112 4.350 0.546 0.000 0.271 332 E C -0.488 176.137 176.600 0.043 0.000 1.031 332 E CA -0.307 56.127 56.400 0.058 0.000 0.868 332 E CB 1.659 31.389 29.700 0.050 0.000 1.094 332 E HN 0.722 nan 8.360 nan 0.000 0.401 333 E N 0.342 120.562 120.200 0.034 0.000 2.314 333 E HA 0.378 5.056 4.350 0.546 0.000 0.272 333 E C -0.974 175.642 176.600 0.026 0.000 0.884 333 E CA -0.492 55.924 56.400 0.027 0.000 0.753 333 E CB 1.205 30.917 29.700 0.020 0.000 1.213 333 E HN 0.503 nan 8.360 nan 0.000 0.432 334 E N 4.444 124.660 120.200 0.026 0.000 2.324 334 E HA 0.135 4.812 4.350 0.546 0.000 0.271 334 E C 0.052 176.671 176.600 0.032 0.000 1.028 334 E CA -0.232 56.185 56.400 0.029 0.000 0.890 334 E CB 0.248 29.964 29.700 0.027 0.000 1.004 334 E HN 0.335 nan 8.360 nan 0.000 0.431 335 I N 3.818 124.415 120.570 0.044 0.000 2.270 335 I HA 0.107 4.605 4.170 0.546 0.000 0.300 335 I C 1.027 177.182 176.117 0.063 0.000 1.186 335 I CA 0.013 61.348 61.300 0.060 0.000 1.431 335 I CB -0.892 37.167 38.000 0.097 0.000 1.485 335 I HN 0.705 nan 8.210 nan 0.000 0.650 336 R N 4.820 125.347 120.500 0.044 0.000 2.441 336 R HA 0.696 5.363 4.340 0.546 0.000 0.284 336 R C -1.018 175.312 176.300 0.049 0.000 1.070 336 R CA -0.449 55.676 56.100 0.042 0.000 1.047 336 R CB 1.356 31.672 30.300 0.027 0.000 1.016 336 R HN 0.162 nan 8.270 nan 0.000 0.477 340 N N 2.230 120.944 118.700 0.023 0.000 2.372 340 N HA 0.421 5.489 4.740 0.546 0.000 0.291 340 N C -0.649 174.878 175.510 0.028 0.000 1.024 340 N CA -0.322 52.742 53.050 0.024 0.000 0.873 340 N CB 2.403 40.902 38.487 0.021 0.000 1.206 340 N HN 0.701 nan 8.380 nan 0.000 0.486 341 E N 1.761 121.981 120.200 0.032 0.000 2.392 341 E HA 0.028 4.706 4.350 0.546 0.000 0.264 341 E C -0.802 175.820 176.600 0.038 0.000 1.024 341 E CA 0.254 56.678 56.400 0.039 0.000 0.903 341 E CB 0.646 30.374 29.700 0.046 0.000 0.963 341 E HN 0.284 nan 8.360 nan 0.000 0.432 342 K N 3.003 123.425 120.400 0.037 0.000 2.324 342 K HA 0.301 4.948 4.320 0.546 0.000 0.253 342 K C -0.681 175.970 176.600 0.084 0.000 0.932 342 K CA -0.758 55.556 56.287 0.044 0.000 0.799 342 K CB 1.424 33.938 32.500 0.023 0.000 1.154 342 K HN 0.743 nan 8.250 nan 0.000 0.425 343 C N 2.233 121.597 119.300 0.106 0.000 4.235 343 C HA -0.139 4.648 4.460 0.546 0.000 0.301 343 C C 1.834 176.950 174.990 0.209 0.000 1.409 343 C CA 0.415 59.536 59.018 0.172 0.000 2.024 343 C CB -2.408 25.529 27.740 0.329 0.000 1.286 343 C HN 1.256 nan 8.230 nan 0.000 0.746 344 G N 0.592 109.467 108.800 0.126 0.000 2.440 344 G HA2 0.010 4.297 3.960 0.546 0.000 0.218 344 G HA3 0.010 4.297 3.960 0.546 0.000 0.218 344 G C 1.560 176.519 174.900 0.098 0.000 1.154 344 G CA 1.954 47.126 45.100 0.120 0.000 0.767 344 G HN 1.002 nan 8.290 nan 0.000 0.552 345 K N 0.659 121.087 120.400 0.047 0.000 2.025 345 K HA 0.002 4.649 4.320 0.546 0.000 0.207 345 K C 2.241 178.808 176.600 -0.054 0.000 1.049 345 K CA 1.968 58.257 56.287 0.003 0.000 0.933 345 K CB -0.736 31.757 32.500 -0.013 0.000 0.714 345 K HN 0.395 nan 8.250 nan 0.000 0.438 346 E N -0.366 119.757 120.200 -0.127 0.000 2.097 346 E HA -0.077 4.601 4.350 0.546 0.000 0.196 346 E C 0.986 177.241 176.600 -0.576 0.000 1.000 346 E CA 1.606 57.758 56.400 -0.414 0.000 0.804 346 E CB -0.243 29.070 29.700 -0.644 0.000 0.740 346 E HN 0.701 nan 8.360 nan 0.000 0.454 347 F N -0.576 119.383 119.950 0.015 0.000 2.850 347 F HA 0.231 5.085 4.527 0.545 0.000 0.306 347 F C 1.752 177.607 175.800 0.091 0.000 1.162 347 F CA -0.189 57.840 58.000 0.048 0.000 1.327 347 F CB 0.132 39.120 39.000 -0.020 0.000 0.953 347 F HN -0.103 nan 8.300 nan 0.000 0.507 348 T N 0.512 115.157 114.554 0.151 0.000 2.759 348 T HA -0.251 4.426 4.350 0.546 0.000 0.269 348 T C 1.918 176.699 174.700 0.134 0.000 1.042 348 T CA 2.294 64.470 62.100 0.127 0.000 1.140 348 T CB -0.122 68.782 68.868 0.061 0.000 0.864 348 T HN 0.637 nan 8.240 nan 0.000 0.455 349 E N -0.983 119.288 120.200 0.119 0.000 2.481 349 E HA 0.072 4.750 4.350 0.546 0.000 0.195 349 E C 0.789 177.464 176.600 0.125 0.000 1.047 349 E CA -0.324 56.125 56.400 0.081 0.000 0.867 349 E CB -0.293 29.417 29.700 0.016 0.000 0.858 349 E HN 0.549 nan 8.360 nan 0.000 0.513 350 F N 0.000 120.006 119.950 0.094 0.000 2.286 350 F HA 0.000 4.854 4.527 0.545 0.000 0.279 350 F CA 0.000 58.060 58.000 0.100 0.000 1.383 350 F CB 0.000 39.092 39.000 0.154 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574